(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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

C50H73N17O10 — CID 126763242

IUPAC(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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
SMILESCC(=O)NCC[C@@H]1NC(=O)[C@@H](NC(=O)C(CCCN=C(N)N)NC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C50H73N17O10/c1-28(68)56-24-20-38-46(75)66-39(25-30-11-4-3-5-12-30)47(76)63-36(17-10-23-59-50(54)55)44(73)67-40(26-31-27-60-33-14-7-6-13-32(31)33)48(77)62-34(42(51)71)15-8-21-57-41(70)19-18-37(45(74)65-38)64-43(72)35(61-29(2)69)16-9-22-58-49(52)53/h3-7,11-14,27,34-40,60H,8-10,15-26H2,1-2H3,(H2,51,71)(H,56,68)(H,57,70)(H,61,69)(H,62,77)(H,63,76)(H,64,72)(H,65,74)(H,66,75)(H,67,73)(H4,52,53,58)(H4,54,55,59)/t34?,35?,36-,37-,38-,39?,40-/m0/s1
InChIKeyGNWSBXYOGXPMJR-GASQBWAUSA-N
MW1072.24 g/mol
LogP-3.82
Rot. Bonds19

About (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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

(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 (PubChem CID 126763242) has the molecular formula C50H73N17O10 and a molecular weight of 1072.24 g/mol. Its IUPAC name is (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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.

Molecular Properties

Compound Name(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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
PubChem CID126763242
Molecular FormulaC50H73N17O10
Molecular Weight1072.24 g/mol
Exact Mass1071.57
IUPAC Name(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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
SMILESCC(=O)NCC[C@@H]1NC(=O)[C@@H](NC(=O)C(CCCN=C(N)N)NC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C50H73N17O10/c1-28(68)56-24-20-38-46(75)66-39(25-30-11-4-3-5-12-30)47(76)63-36(17-10-23-59-50(54)55)44(73)67-40(26-31-27-60-33-14-7-6-13-32(31)33)48(77)62-34(42(51)71)15-8-21-57-41(70)19-18-37(45(74)65-38)64-43(72)35(61-29(2)69)16-9-22-58-49(52)53/h3-7,11-14,27,34-40,60H,8-10,15-26H2,1-2H3,(H2,51,71)(H,56,68)(H,57,70)(H,61,69)(H,62,77)(H,63,76)(H,64,72)(H,65,74)(H,66,75)(H,67,73)(H4,52,53,58)(H4,54,55,59)/t34?,35?,36-,37-,38-,39?,40-/m0/s1
InChIKeyGNWSBXYOGXPMJR-GASQBWAUSA-N
XLogP-3.82
TPSA449.58 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.24
LogP ≤ 5-3.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

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 (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 with MolForge

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Related Compounds

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
(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
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-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-carboxylic acid
CID 89007932
(2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-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 163569301
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007916
(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
(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
(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,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,8S,11S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763268
(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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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?
The IUPAC name of (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 126763242) is (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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.
What is the SMILES notation for (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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?
The canonical SMILES for (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 is CC(=O)NCC[C@@H]1NC(=O)[C@@H](NC(=O)C(CCCN=C(N)N)NC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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?
The InChIKey is GNWSBXYOGXPMJR-GASQBWAUSA-N. The full InChI is InChI=1S/C50H73N17O10/c1-28(68)56-24-20-38-46(75)66-39(25-30-11-4-3-5-12-30)47(76)63-36(17-10-23-59-50(54)55)44(73)67-40(26-31-27-60-33-14-7-6-13-32(31)33)48(77)62-34(42(51)71)15-8-21-57-41(70)19-18-37(45(74)65-38)64-43(72)35(61-29(2)69)16-9-22-58-49(52)53/h3-7,11-14,27,34-40,60H,8-10,15-26H2,1-2H3,(H2,51,71)(H,56,68)(H,57,70)(H,61,69)(H,62,77)(H,63,76)(H,64,72)(H,65,74)(H,66,75)(H,67,73)(H4,52,53,58)(H4,54,55,59)/t34?,35?,36-,37-,38-,39?,40-/m0/s1.
What are the key properties of (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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?
(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 has a molecular weight of 1072.24 g/mol, XLogP of -3.82, 19 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-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 is sourced from PubChem (CID 126763242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).