(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide

C67H98N18O15 — CID 59197747

IUPAC(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide
SMILESCCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C67H98N18O15/c1-7-72-37(6)60(93)78-44-21-14-16-24-74-57(90)32-46(59(71)92)80-66(99)51(29-53(68)86)84-62(95)47(25-35(2)3)81-64(97)49(27-38-33-75-42-19-12-10-17-40(38)42)77-55(88)22-9-8-15-23-73-56(89)31-45(58(70)91)79-67(100)52(30-54(69)87)85-63(96)48(26-36(4)5)82-65(98)50(83-61(44)94)28-39-34-76-43-20-13-11-18-41(39)43/h10-13,17-20,33-37,44-52,72,75-76H,7-9,14-16,21-32H2,1-6H3,(H2,68,86)(H2,69,87)(H2,70,91)(H2,71,92)(H,73,89)(H,74,90)(H,77,88)(H,78,93)(H,79,100)(H,80,99)(H,81,97)(H,82,98)(H,83,94)(H,84,95)(H,85,96)/t37-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKeyLULYQHDMFDDRIJ-MRGQUSFOSA-N
MW1395.63 g/mol
LogP-2.63
Rot. Bonds18

About (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide

(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide (PubChem CID 59197747) has the molecular formula C67H98N18O15 and a molecular weight of 1395.63 g/mol. Its IUPAC name is (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide.

Molecular Properties

Compound Name(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide
PubChem CID59197747
Molecular FormulaC67H98N18O15
Molecular Weight1395.63 g/mol
Exact Mass1394.75
IUPAC Name(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide
SMILESCCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C67H98N18O15/c1-7-72-37(6)60(93)78-44-21-14-16-24-74-57(90)32-46(59(71)92)80-66(99)51(29-53(68)86)84-62(95)47(25-35(2)3)81-64(97)49(27-38-33-75-42-19-12-10-17-40(38)42)77-55(88)22-9-8-15-23-73-56(89)31-45(58(70)91)79-67(100)52(30-54(69)87)85-63(96)48(26-36(4)5)82-65(98)50(83-61(44)94)28-39-34-76-43-20-13-11-18-41(39)43/h10-13,17-20,33-37,44-52,72,75-76H,7-9,14-16,21-32H2,1-6H3,(H2,68,86)(H2,69,87)(H2,70,91)(H2,71,92)(H,73,89)(H,74,90)(H,77,88)(H,78,93)(H,79,100)(H,80,99)(H,81,97)(H,82,98)(H,83,94)(H,84,95)(H,85,96)/t37-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKeyLULYQHDMFDDRIJ-MRGQUSFOSA-N
XLogP-2.63
TPSA536.07 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.63
LogP ≤ 5-2.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

Analyze (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide with MolForge

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Related Compounds

2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide
CID 88997465
15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 91496411
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 88997362
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide
CID 88590670
(2S)-5-(diaminomethylideneamino)-2-[[(3S,12S,15R)-3-(1H-indol-3-ylmethyl)-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
CID 177399190
(3S,6S,9R,12S,15S)-15-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-[(4-aminophenyl)methyl]-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 88997363
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-amino-2-oxoethyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 88590596
(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 163816774
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(3-amino-3-oxopropyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 88590662
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-12-(3-amino-3-oxopropyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 73348170

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide?
The IUPAC name of (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide (CID 59197747) is (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide.
What is the SMILES notation for (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide?
The canonical SMILES for (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide is CCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide?
The InChIKey is LULYQHDMFDDRIJ-MRGQUSFOSA-N. The full InChI is InChI=1S/C67H98N18O15/c1-7-72-37(6)60(93)78-44-21-14-16-24-74-57(90)32-46(59(71)92)80-66(99)51(29-53(68)86)84-62(95)47(25-35(2)3)81-64(97)49(27-38-33-75-42-19-12-10-17-40(38)42)77-55(88)22-9-8-15-23-73-56(89)31-45(58(70)91)79-67(100)52(30-54(69)87)85-63(96)48(26-36(4)5)82-65(98)50(83-61(44)94)28-39-34-76-43-20-13-11-18-41(39)43/h10-13,17-20,33-37,44-52,72,75-76H,7-9,14-16,21-32H2,1-6H3,(H2,68,86)(H2,69,87)(H2,70,91)(H2,71,92)(H,73,89)(H,74,90)(H,77,88)(H,78,93)(H,79,100)(H,80,99)(H,81,97)(H,82,98)(H,83,94)(H,84,95)(H,85,96)/t37-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1.
What are the key properties of (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide?
(2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide has a molecular weight of 1395.63 g/mol, XLogP of -2.63, 18 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,19S,22S,25S,28S,31S)-8,28-bis(2-amino-2-oxoethyl)-19-[[(2S)-2-(ethylamino)propanoyl]amino]-2,22-bis(1H-indol-3-ylmethyl)-5,25-bis(2-methylpropyl)-3,6,9,13,20,23,26,29,33,40-decaoxo-1,4,7,10,14,21,24,27,30,34-decazacyclotetracontane-11,31-dicarboxamide is sourced from PubChem (CID 59197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).