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

C67H111B2N9O19S2 — CID 91339049

IUPAC2-[[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
SMILESCNC(CCCCN)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C48H78BN5O12S.C19H33BN4O7S/c1-30(36-18-19-37-35-17-12-31-29-33(55)23-25-47(31,2)38(35)24-26-48(36,37)3)11-21-43(57)53-41(46(61)62)20-22-42(56)51-27-7-5-9-39(50-4)44(58)54-40(45(59)60)10-6-8-28-52-67(65,66)34-15-13-32(14-16-34)49(63)64;1-22-16(6-2-4-12-21)18(25)24-17(19(26)27)7-3-5-13-23-32(30,31)15-10-8-14(9-11-15)20(28)29/h13-16,30-31,33,35-41,50,52,55,63-64H,5-12,17-29H2,1-4H3,(H,51,56)(H,53,57)(H,54,58)(H,59,60)(H,61,62);8-11,16-17,22-23,28-29H,2-7,12-13,21H2,1H3,(H,24,25)(H,26,27)/t30?,31-,33-,35?,36?,37?,38?,39?,40?,41?,47+,48-;/m0./s1
InChIKeyKMBBKFAEHSFMRX-OKMUJILCSA-N
MW1432.43 g/mol
LogP1.15
Rot. Bonds42

About 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

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 (PubChem CID 91339049) has the molecular formula C67H111B2N9O19S2 and a molecular weight of 1432.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID91339049
Molecular FormulaC67H111B2N9O19S2
Molecular Weight1432.43 g/mol
Exact Mass1431.76
IUPAC Name2-[[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
SMILESCNC(CCCCN)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C48H78BN5O12S.C19H33BN4O7S/c1-30(36-18-19-37-35-17-12-31-29-33(55)23-25-47(31,2)38(35)24-26-48(36,37)3)11-21-43(57)53-41(46(61)62)20-22-42(56)51-27-7-5-9-39(50-4)44(58)54-40(45(59)60)10-6-8-28-52-67(65,66)34-15-13-32(14-16-34)49(63)64;1-22-16(6-2-4-12-21)18(25)24-17(19(26)27)7-3-5-13-23-32(30,31)15-10-8-14(9-11-15)20(28)29/h13-16,30-31,33,35-41,50,52,55,63-64H,5-12,17-29H2,1-4H3,(H,51,56)(H,53,57)(H,54,58)(H,59,60)(H,61,62);8-11,16-17,22-23,28-29H,2-7,12-13,21H2,1H3,(H,24,25)(H,26,27)/t30?,31-,33-,35?,36?,37?,38?,39?,40?,41?,47+,48-;/m0./s1
InChIKeyKMBBKFAEHSFMRX-OKMUJILCSA-N
XLogP1.15
TPSA471.87 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.43
LogP ≤ 51.15
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 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
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
Taurolithocholic acid sodium salt
CID 6331437
CID 91104326
CID 91104326
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-[(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-[[(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
sodium 2-[[(4R)-4-[(3R,5R,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 54608445
(2S)-6-amino-2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]hexanoic acid
CID 163146556
6-amino-2-[4-(3,6,7-trihydroxy-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]hexanoic acid
CID 163146555
sodium 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]ethanesulfonate
CID 71464042
(2S)-2-[[(2S)-2-[[(4R)-4-[(3R,5R,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]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 156756064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(CCCCN)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNS(=O)(=O)c1ccc(B(O)O)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KMBBKFAEHSFMRX-OKMUJILCSA-N. The full InChI is InChI=1S/C48H78BN5O12S.C19H33BN4O7S/c1-30(36-18-19-37-35-17-12-31-29-33(55)23-25-47(31,2)38(35)24-26-48(36,37)3)11-21-43(57)53-41(46(61)62)20-22-42(56)51-27-7-5-9-39(50-4)44(58)54-40(45(59)60)10-6-8-28-52-67(65,66)34-15-13-32(14-16-34)49(63)64;1-22-16(6-2-4-12-21)18(25)24-17(19(26)27)7-3-5-13-23-32(30,31)15-10-8-14(9-11-15)20(28)29/h13-16,30-31,33,35-41,50,52,55,63-64H,5-12,17-29H2,1-4H3,(H,51,56)(H,53,57)(H,54,58)(H,59,60)(H,61,62);8-11,16-17,22-23,28-29H,2-7,12-13,21H2,1H3,(H,24,25)(H,26,27)/t30?,31-,33-,35?,36?,37?,38?,39?,40?,41?,47+,48-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 1432.43 g/mol, XLogP of 1.15, 42 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91339049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).