5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid

C46H71BN6O13 — CID 59881220

IUPAC5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid
SMILESCNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C46H71BN6O13/c1-26(33-11-12-34-32-10-9-28-23-31(54)16-18-45(28,2)35(32)17-19-46(33,34)3)8-14-40(56)51-37(43(59)60)13-15-39(55)49-20-6-5-7-36(48-4)42(58)52-38(44(61)62)25-50-41(57)27-21-29(47(63)64)24-30(22-27)53(65)66/h21-22,24,26,28,31-38,48,54,63-64H,5-20,23,25H2,1-4H3,(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H,59,60)(H,61,62)/t26?,28?,31?,32?,33?,34?,35?,36?,37?,38?,45-,46+/m1/s1
InChIKeyWCSRXTDUROOBNQ-CNPZVTSKSA-N
MW926.91 g/mol
LogP2.23
Rot. Bonds23

About 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid

5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid (PubChem CID 59881220) has the molecular formula C46H71BN6O13 and a molecular weight of 926.91 g/mol. Its IUPAC name is 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid
PubChem CID59881220
Molecular FormulaC46H71BN6O13
Molecular Weight926.91 g/mol
Exact Mass926.52
IUPAC Name5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid
SMILESCNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C46H71BN6O13/c1-26(33-11-12-34-32-10-9-28-23-31(54)16-18-45(28,2)35(32)17-19-46(33,34)3)8-14-40(56)51-37(43(59)60)13-15-39(55)49-20-6-5-7-36(48-4)42(58)52-38(44(61)62)25-50-41(57)27-21-29(47(63)64)24-30(22-27)53(65)66/h21-22,24,26,28,31-38,48,54,63-64H,5-20,23,25H2,1-4H3,(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H,59,60)(H,61,62)/t26?,28?,31?,32?,33?,34?,35?,36?,37?,38?,45-,46+/m1/s1
InChIKeyWCSRXTDUROOBNQ-CNPZVTSKSA-N
XLogP2.23
TPSA306.86 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.91
LogP ≤ 52.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

[3-[[5-[[6-amino-2-(methylamino)hexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-5-nitrophenyl]boronic acid;6-[(3-borono-5-nitrobenzoyl)amino]-2-[[6-[[4-carboxy-4-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]butanoyl]amino]-2-(methylamino)hexanoyl]amino]hexanoic acid
CID 90936266
2-[[6-amino-2-(methylamino)hexanoyl]amino]-6-[(4-boronophenyl)sulfonylamino]hexanoic acid;6-[(4-boronophenyl)sulfonylamino]-2-[[6-[[4-carboxy-4-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]butanoyl]amino]-2-(methylamino)hexanoyl]amino]hexanoic acid
CID 91339049
[1-[2-[2-(N-[6-[4-[(3S,5S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-2-(methylamino)hexanoyl]anilino)ethylamino]-2-oxoethyl]pyridin-1-ium-3-yl]boronic acid
CID 59641615
3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide
CID 139262633
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 118240993
(2S)-6-[[(4S)-4-[(3-borono-5-nitrobenzoyl)amino]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoyl]amino]-2-(methylamino)hexanoic acid
CID 59103574
(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]pentanamide
CID 3037878
CID 91104326
CID 91104326
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 124914663
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 71464043
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]acetic acid
CID 10433018

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid (CID 59881220) is 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid is CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid?
The InChIKey is WCSRXTDUROOBNQ-CNPZVTSKSA-N. The full InChI is InChI=1S/C46H71BN6O13/c1-26(33-11-12-34-32-10-9-28-23-31(54)16-18-45(28,2)35(32)17-19-46(33,34)3)8-14-40(56)51-37(43(59)60)13-15-39(55)49-20-6-5-7-36(48-4)42(58)52-38(44(61)62)25-50-41(57)27-21-29(47(63)64)24-30(22-27)53(65)66/h21-22,24,26,28,31-38,48,54,63-64H,5-20,23,25H2,1-4H3,(H,49,55)(H,50,57)(H,51,56)(H,52,58)(H,59,60)(H,61,62)/t26?,28?,31?,32?,33?,34?,35?,36?,37?,38?,45-,46+/m1/s1.
What are the key properties of 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid?
5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid has a molecular weight of 926.91 g/mol, XLogP of 2.23, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[2-[(3-borono-5-nitrobenzoyl)amino]-1-carboxyethyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-[4-[(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 59881220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).