(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide

C50H69N15O8 — CID 156822150

IUPAC(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2C#N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C50H69N15O8/c1-3-4-15-37(60-30(2)66)45(69)62-39-18-19-43(67)55-20-9-10-21-56-44(68)40(24-33-27-58-36-16-8-7-14-35(33)36)63-46(70)38(17-11-22-57-50(52)53)61-48(72)41(23-31-12-5-6-13-32(31)26-51)64-49(73)42(65-47(39)71)25-34-28-54-29-59-34/h5-8,12-14,16,27-29,37-42,46,58,63,70H,3-4,9-11,15,17-25H2,1-2H3,(H,54,59)(H,55,67)(H,56,68)(H,60,66)(H,61,72)(H,62,69)(H,64,73)(H,65,71)(H4,52,53,57)/t37-,38-,39-,40-,41+,42-,46?/m0/s1
InChIKeyWDXVENHQXPDQGH-SDZDZBRUSA-N
MW1008.20 g/mol
LogP-0.44
Rot. Bonds16

About (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide

(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide (PubChem CID 156822150) has the molecular formula C50H69N15O8 and a molecular weight of 1008.20 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide
PubChem CID156822150
Molecular FormulaC50H69N15O8
Molecular Weight1008.20 g/mol
Exact Mass1007.55
IUPAC Name(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2C#N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C50H69N15O8/c1-3-4-15-37(60-30(2)66)45(69)62-39-18-19-43(67)55-20-9-10-21-56-44(68)40(24-33-27-58-36-16-8-7-14-35(33)36)63-46(70)38(17-11-22-57-50(52)53)61-48(72)41(23-31-12-5-6-13-32(31)26-51)64-49(73)42(65-47(39)71)25-34-28-54-29-59-34/h5-8,12-14,16,27-29,37-42,46,58,63,70H,3-4,9-11,15,17-25H2,1-2H3,(H,54,59)(H,55,67)(H,56,68)(H,60,66)(H,61,72)(H,62,69)(H,64,73)(H,65,71)(H4,52,53,57)/t37-,38-,39-,40-,41+,42-,46?/m0/s1
InChIKeyWDXVENHQXPDQGH-SDZDZBRUSA-N
XLogP-0.44
TPSA368.62 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 513
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)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide with MolForge

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Related Compounds

(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
CID 156822170
(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
CID 166033747
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 75306879
(3S,6S,9R,12R,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 131632146
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-3,6,15,19-tetraoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 139519528
(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
(3S,6R,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-butyl-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007925
(4R,12R,15S,18R,21S,24R)-24-[[(2S)-2-acetamidohexanoyl]amino]-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-1,2-dithia-5,10,13,16,19,22-hexazacyclopentacosane-4-carboxylic acid
CID 175707871
18-(2-acetamidohexanoylamino)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,21-heptazacyclohexacosane-26-carboxamide
CID 73224986
(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,21-hexaoxo-1,4,7,10,13-pentazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
CID 167570576
(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 149357944
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide (CID 156822150) is (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2C#N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide?
The InChIKey is WDXVENHQXPDQGH-SDZDZBRUSA-N. The full InChI is InChI=1S/C50H69N15O8/c1-3-4-15-37(60-30(2)66)45(69)62-39-18-19-43(67)55-20-9-10-21-56-44(68)40(24-33-27-58-36-16-8-7-14-35(33)36)63-46(70)38(17-11-22-57-50(52)53)61-48(72)41(23-31-12-5-6-13-32(31)26-51)64-49(73)42(65-47(39)71)25-34-28-54-29-59-34/h5-8,12-14,16,27-29,37-42,46,58,63,70H,3-4,9-11,15,17-25H2,1-2H3,(H,54,59)(H,55,67)(H,56,68)(H,60,66)(H,61,72)(H,62,69)(H,64,73)(H,65,71)(H4,52,53,57)/t37-,38-,39-,40-,41+,42-,46?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide?
(2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide has a molecular weight of 1008.20 g/mol, XLogP of -0.44, 16 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,5R,8S,11S,22S)-5-[(2-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-9-hydroxy-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,12,19,23-pentaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]hexanamide is sourced from PubChem (CID 156822150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).