(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide

C57H85N9O12 — CID 161085676

IUPAC(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
SMILESCC(=O)C[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C57H85N9O12/c1-34(68)30-56(5)25-16-12-10-8-7-9-11-13-17-26-57(6,55(78)65-45(33-67)54(77)64-37(4)51(74)63-36(3)50(59)73)66-53(76)41(27-38-19-18-20-38)32-61-44(23-24-47(58)70)49(72)48(71)35(2)62-52(75)39(29-46(56)69)28-40-31-60-43-22-15-14-21-42(40)43/h9,11,14-15,21-22,31,35-39,41,44-45,60-61,67H,7-8,10,12-13,16-20,23-30,32-33H2,1-6H3,(H2,58,70)(H2,59,73)(H,62,75)(H,63,74)(H,64,77)(H,65,78)(H,66,76)/b11-9-/t35?,36?,37-,39+,41+,44-,45?,56-,57-/m0/s1
InChIKeyUGLZYRRSKNTGGV-STGUWWLPSA-N
MW1088.36 g/mol
LogP2.87
Rot. Bonds17

About (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide

(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide (PubChem CID 161085676) has the molecular formula C57H85N9O12 and a molecular weight of 1088.36 g/mol. Its IUPAC name is (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide.

Molecular Properties

Compound Name(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
PubChem CID161085676
Molecular FormulaC57H85N9O12
Molecular Weight1088.36 g/mol
Exact Mass1087.63
IUPAC Name(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
SMILESCC(=O)C[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C57H85N9O12/c1-34(68)30-56(5)25-16-12-10-8-7-9-11-13-17-26-57(6,55(78)65-45(33-67)54(77)64-37(4)51(74)63-36(3)50(59)73)66-53(76)41(27-38-19-18-20-38)32-61-44(23-24-47(58)70)49(72)48(71)35(2)62-52(75)39(29-46(56)69)28-40-31-60-43-22-15-14-21-42(40)43/h9,11,14-15,21-22,31,35-39,41,44-45,60-61,67H,7-8,10,12-13,16-20,23-30,32-33H2,1-6H3,(H2,58,70)(H2,59,73)(H,62,75)(H,63,74)(H,64,77)(H,65,78)(H,66,76)/b11-9-/t35?,36?,37-,39+,41+,44-,45?,56-,57-/m0/s1
InChIKeyUGLZYRRSKNTGGV-STGUWWLPSA-N
XLogP2.87
TPSA348.01 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.36
LogP ≤ 52.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide with MolForge

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Related Compounds

(3R,6S,12R,15S,22Z,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(3-methylbutyl)-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
CID 158767085
(3R,6S,12R,15S,22E,27S)-15-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-3-(2-methylpropyl)-2,7,8,11,14-pentaoxo-1,5,10-triazacycloheptacos-22-ene-27-carboxamide
CID 159241695
3-[(8S,11S,17S,23S,26R,29S)-29-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-23-(3-amino-3-oxopropyl)-26-(cyclobutylmethyl)-14-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-8,20,29,36-tetramethyl-9,12,15,18,21,22,27-heptaoxo-8-(2-oxopropyl)-1,10,13,16,19,24,28,34,35-nonazabicyclo[31.2.1]hexatriaconta-33(36),34-dien-11-yl]propanoic acid
CID 161126470
3-[(2S,8S,11S,14S,17R,20S,24E,32R)-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-32-[[(2R)-2-[(3,4-difluorophenyl)methyl]-4-oxopentanoyl]amino]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 160871614
3-[(2S,8S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-20-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(3-methylbutyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 159898144
3-[(2S,11S,14S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-17-(cyclobutylmethyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
CID 171360845
3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid
CID 159215974
3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid
CID 162224219
3-[(2S,8S,12S,15S,19E,27S)-15-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-15,27-dimethyl-12-(2-methylpropyl)-3,6,9,13,28-pentaoxo-27-(2-oxopropyl)-1,4,7,14-tetrazacyclooctacos-19-en-2-yl]propanoic acid
CID 158472244
(2S,8S,11R,14S,28R)-N-[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-8-(3-amino-3-oxopropyl)-2-(1H-indol-3-ylmethyl)-5,14,28-trimethyl-11-(2-methylpropyl)-3,6,7,12,29-pentaoxo-28-(2-oxopropylamino)-1,4,9,13-tetrazacyclotriacontane-14-carboxamide;methanamine
CID 160670902
3-[(2S,8S,11S,14S,17R,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 157174511
3-[(2S,8S,14S,17R,20S,24E,32S)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,13,18,33-heptaoxo-1,4,7,10,15,19-hexazacyclotritriacont-24-en-2-yl]propanoic acid
CID 158039733

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?
The IUPAC name of (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide (CID 161085676) is (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide.
What is the SMILES notation for (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?
The canonical SMILES for (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide is CC(=O)C[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC1=O.
What is the InChIKey of (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?
The InChIKey is UGLZYRRSKNTGGV-STGUWWLPSA-N. The full InChI is InChI=1S/C57H85N9O12/c1-34(68)30-56(5)25-16-12-10-8-7-9-11-13-17-26-57(6,55(78)65-45(33-67)54(77)64-37(4)51(74)63-36(3)50(59)73)66-53(76)41(27-38-19-18-20-38)32-61-44(23-24-47(58)70)49(72)48(71)35(2)62-52(75)39(29-46(56)69)28-40-31-60-43-22-15-14-21-42(40)43/h9,11,14-15,21-22,31,35-39,41,44-45,60-61,67H,7-8,10,12-13,16-20,23-30,32-33H2,1-6H3,(H2,58,70)(H2,59,73)(H,62,75)(H,63,74)(H,64,77)(H,65,78)(H,66,76)/b11-9-/t35?,36?,37-,39+,41+,44-,45?,56-,57-/m0/s1.
What are the key properties of (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide?
(3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide has a molecular weight of 1088.36 g/mol, XLogP of 2.87, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12R,15S,22E,27S)-N-[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-3-(cyclobutylmethyl)-12-(1H-indol-3-ylmethyl)-9,15,27-trimethyl-2,7,8,11,14-pentaoxo-15-(2-oxopropyl)-1,5,10-triazacycloheptacos-22-ene-27-carboxamide is sourced from PubChem (CID 161085676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).