15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C33H52ClN11O9 — CID 90826592

IUPAC15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILESCC(=O)NC(CCCNCN)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1O
InChIInChI=1S/C33H52ClN11O9/c1-19(46)42-23(10-6-11-37-18-35)33(54)45-25-14-26(47)38-12-5-4-9-22(30(36)51)43-28(49)16-39-27(48)15-40-31(52)24(44-29(50)17-41-32(25)53)13-20-7-2-3-8-21(20)34/h2-3,7-8,22-25,32,37,41,53H,4-6,9-18,35H2,1H3,(H2,36,51)(H,38,47)(H,39,48)(H,40,52)(H,42,46)(H,43,49)(H,44,50)(H,45,54)
InChIKeyBCCNQKCIEBYPFD-UHFFFAOYSA-N
MW782.30 g/mol
LogP-4.56
Rot. Bonds11

About 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 90826592) has the molecular formula C33H52ClN11O9 and a molecular weight of 782.30 g/mol. Its IUPAC name is 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

Compound Name15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
PubChem CID90826592
Molecular FormulaC33H52ClN11O9
Molecular Weight782.30 g/mol
Exact Mass781.36
IUPAC Name15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILESCC(=O)NC(CCCNCN)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1O
InChIInChI=1S/C33H52ClN11O9/c1-19(46)42-23(10-6-11-37-18-35)33(54)45-25-14-26(47)38-12-5-4-9-22(30(36)51)43-28(49)16-39-27(48)15-40-31(52)24(44-29(50)17-41-32(25)53)13-20-7-2-3-8-21(20)34/h2-3,7-8,22-25,32,37,41,53H,4-6,9-18,35H2,1H3,(H2,36,51)(H,38,47)(H,39,48)(H,40,52)(H,42,46)(H,43,49)(H,44,50)(H,45,54)
InChIKeyBCCNQKCIEBYPFD-UHFFFAOYSA-N
XLogP-4.56
TPSA317.10 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.30
LogP ≤ 5-4.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

18-[[(2S)-2-acetamidohexanoyl]amino]-5-[(2-chlorophenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 139519692
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 10169285
(6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 137409752
(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(3-amino-3-oxopropyl)-23-[(2-chlorophenyl)methyl]-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
CID 59612199
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]butanoyl]amino]-N-[6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-5-(diaminomethylideneamino)pentanamide
CID 177447640
22-[(2-acetamidoacetyl)amino]-5-[(2-cyanophenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91396835
trans-(2S,11S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763245
(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 137409767
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)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 88997400
(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
22-[(2-acetamidoacetyl)amino]-3,6,9,12,17,23-hexaoxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91475885
(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

Frequently Asked Questions

What is the IUPAC name of 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The IUPAC name of 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 90826592) is 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.
What is the SMILES notation for 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The canonical SMILES for 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CC(=O)NC(CCCNCN)C(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2Cl)NC(=O)CNC1O.
What is the InChIKey of 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The InChIKey is BCCNQKCIEBYPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClN11O9/c1-19(46)42-23(10-6-11-37-18-35)33(54)45-25-14-26(47)38-12-5-4-9-22(30(36)51)43-28(49)16-39-27(48)15-40-31(52)24(44-29(50)17-41-32(25)53)13-20-7-2-3-8-21(20)34/h2-3,7-8,22-25,32,37,41,53H,4-6,9-18,35H2,1H3,(H2,36,51)(H,38,47)(H,39,48)(H,40,52)(H,42,46)(H,43,49)(H,44,50)(H,45,54).
What are the key properties of 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 782.30 g/mol, XLogP of -4.56, 11 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[2-acetamido-5-(aminomethylamino)pentanoyl]amino]-9-[(2-chlorophenyl)methyl]-14-hydroxy-2,5,8,11,17-pentaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 90826592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).