(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

C50H73N13O12S — CID 11251756

IUPAC(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O
InChIInChI=1S/C50H73N13O12S/c1-4-5-17-36(57-30(2)64)44(67)60-38-21-22-42(65)75-56-25-12-11-19-35(43(51)66)58-49(72)41(28-32-29-55-34-18-10-9-16-33(32)34)63-45(68)37(20-13-24-54-50(52)53)59-48(71)40(27-31-14-7-6-8-15-31)62-47(70)39(61-46(38)69)23-26-76(3,73)74/h6-10,14-16,18,29,35-41,55-56H,4-5,11-13,17,19-28H2,1-3H3,(H2,51,66)(H,57,64)(H,58,72)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,68)(H4,52,53,54)/t35-,36-,37-,38-,39-,40+,41-/m0/s1
InChIKeyWOBCALXAOFXQLS-CQPWUTEUSA-N
MW1080.28 g/mol
LogP-1.46
Rot. Bonds18

About (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (PubChem CID 11251756) has the molecular formula C50H73N13O12S and a molecular weight of 1080.28 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
PubChem CID11251756
Molecular FormulaC50H73N13O12S
Molecular Weight1080.28 g/mol
Exact Mass1079.52
IUPAC Name(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O
InChIInChI=1S/C50H73N13O12S/c1-4-5-17-36(57-30(2)64)44(67)60-38-21-22-42(65)75-56-25-12-11-19-35(43(51)66)58-49(72)41(28-32-29-55-34-18-10-9-16-33(32)34)63-45(68)37(20-13-24-54-50(52)53)59-48(71)40(27-31-14-7-6-8-15-31)62-47(70)39(61-46(38)69)23-26-76(3,73)74/h6-10,14-16,18,29,35-41,55-56H,4-5,11-13,17,19-28H2,1-3H3,(H2,51,66)(H,57,64)(H,58,72)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,68)(H4,52,53,54)/t35-,36-,37-,38-,39-,40+,41-/m0/s1
InChIKeyWOBCALXAOFXQLS-CQPWUTEUSA-N
XLogP-1.46
TPSA399.45 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.28
LogP ≤ 5-1.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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 (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide with MolForge

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Related Compounds

(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11170647
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-(2-methylsulfonylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007939
(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11217023
(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
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 11355198
(7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11170794
(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
(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
CID 25087435
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 137409763
(2S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-aminobutyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763493
(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
CID 11286366
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91194336

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The IUPAC name of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (CID 11251756) is (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.
What is the SMILES notation for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The canonical SMILES for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O.
What is the InChIKey of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The InChIKey is WOBCALXAOFXQLS-CQPWUTEUSA-N. The full InChI is InChI=1S/C50H73N13O12S/c1-4-5-17-36(57-30(2)64)44(67)60-38-21-22-42(65)75-56-25-12-11-19-35(43(51)66)58-49(72)41(28-32-29-55-34-18-10-9-16-33(32)34)63-45(68)37(20-13-24-54-50(52)53)59-48(71)40(27-31-14-7-6-8-15-31)62-47(70)39(61-46(38)69)23-26-76(3,73)74/h6-10,14-16,18,29,35-41,55-56H,4-5,11-13,17,19-28H2,1-3H3,(H2,51,66)(H,57,64)(H,58,72)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,68)(H4,52,53,54)/t35-,36-,37-,38-,39-,40+,41-/m0/s1.
What are the key properties of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide has a molecular weight of 1080.28 g/mol, XLogP of -1.46, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is sourced from PubChem (CID 11251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).