(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

C48H66N14O8 — CID 53237729

IUPAC(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCCCCCCC(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C48H66N14O8/c1-3-4-5-9-18-39(63)57-35-19-20-40(64)56-28(2)41(47(70)59-36(42(49)65)23-30-25-54-33-16-11-10-15-32(30)33)62-44(67)34(17-12-21-53-48(50)51)58-45(68)37(22-29-13-7-6-8-14-29)60-46(69)38(61-43(35)66)24-31-26-52-27-55-31/h6-8,10-11,13-16,25-28,34-38,41,54H,3-5,9,12,17-24H2,1-2H3,(H2,49,65)(H,52,55)(H,56,64)(H,57,63)(H,58,68)(H,59,70)(H,60,69)(H,61,66)(H,62,67)(H4,50,51,53)/t28?,34-,35-,36-,37+,38-,41-/m0/s1
InChIKeyIOSRWYSPVCQUBF-MVCQGYPESA-N
MW967.15 g/mol
LogP-0.36
Rot. Bonds19

About (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (PubChem CID 53237729) has the molecular formula C48H66N14O8 and a molecular weight of 967.15 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
PubChem CID53237729
Molecular FormulaC48H66N14O8
Molecular Weight967.15 g/mol
Exact Mass966.52
IUPAC Name(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCCCCCCC(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C48H66N14O8/c1-3-4-5-9-18-39(63)57-35-19-20-40(64)56-28(2)41(47(70)59-36(42(49)65)23-30-25-54-33-16-11-10-15-32(30)33)62-44(67)34(17-12-21-53-48(50)51)58-45(68)37(22-29-13-7-6-8-14-29)60-46(69)38(61-43(35)66)24-31-26-52-27-55-31/h6-8,10-11,13-16,25-28,34-38,41,54H,3-5,9,12,17-24H2,1-2H3,(H2,49,65)(H,52,55)(H,56,64)(H,57,63)(H,58,68)(H,59,70)(H,60,69)(H,61,66)(H,62,67)(H4,50,51,53)/t28?,34-,35-,36-,37+,38-,41-/m0/s1
InChIKeyIOSRWYSPVCQUBF-MVCQGYPESA-N
XLogP-0.36
TPSA355.66 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.15
LogP ≤ 5-0.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide with MolForge

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Related Compounds

(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
CID 53236611
(2S,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-18-(hexanoylamino)-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-5-phenyl-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 88878657
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 123299012
(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclopropanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 88944280
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557695
(2S,5R,8S,11S,18S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-18-(cyclohexanecarbonylamino)-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 88944293
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 88878679
(2S,5R,8S,11S,22S)-22-(2-acetamidohexanoylamino)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,18,23-hexaoxo-1,4,7,10,14,19-hexazacyclotricosane-11-carboxamide
CID 163919230
N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]hexanamide
CID 148894121
N-[(3S,6S,13R,16R,19R)-13-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-19-benzyl-16-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,15,18-pentaoxo-1,4,10-triazacyclononadec-6-yl]heptanamide;oct-1-ene
CID 159906850
trans-(2S,8S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 139519511
(2S,5R,8S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 147872386

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The IUPAC name of (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (CID 53237729) is (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.
What is the SMILES notation for (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The canonical SMILES for (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is CCCCCCC(=O)N[C@H]1CCC(=O)NC(C)[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The InChIKey is IOSRWYSPVCQUBF-MVCQGYPESA-N. The full InChI is InChI=1S/C48H66N14O8/c1-3-4-5-9-18-39(63)57-35-19-20-40(64)56-28(2)41(47(70)59-36(42(49)65)23-30-25-54-33-16-11-10-15-32(30)33)62-44(67)34(17-12-21-53-48(50)51)58-45(68)37(22-29-13-7-6-8-14-29)60-46(69)38(61-43(35)66)24-31-26-52-27-55-31/h6-8,10-11,13-16,25-28,34-38,41,54H,3-5,9,12,17-24H2,1-2H3,(H2,49,65)(H,52,55)(H,56,64)(H,57,63)(H,58,68)(H,59,70)(H,60,69)(H,61,66)(H,62,67)(H4,50,51,53)/t28?,34-,35-,36-,37+,38-,41-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
(3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide has a molecular weight of 967.15 g/mol, XLogP of -0.36, 19 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-15-(heptanoylamino)-12-(1H-imidazol-5-ylmethyl)-2-methyl-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is sourced from PubChem (CID 53237729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).