[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

C70H111B2N11O21 — CID 90936266

IUPAC[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
SMILESCNC(CCCCN)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)OC.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C49H77BN6O13.C21H34BN5O8/c1-29(36-14-15-37-35-13-12-31-27-34(57)19-21-48(31,2)38(35)20-22-49(36,37)3)11-17-43(59)54-41(47(64)65)16-18-42(58)52-23-7-5-9-39(51-4)45(61)55-40(46(62)63)10-6-8-24-53-44(60)30-25-32(50(66)67)28-33(26-30)56(68)69;1-24-17(7-3-5-9-23)20(29)26-18(21(30)35-2)8-4-6-10-25-19(28)14-11-15(22(31)32)13-16(12-14)27(33)34/h25-26,28-29,31,34-41,51,57,66-67H,5-24,27H2,1-4H3,(H,52,58)(H,53,60)(H,54,59)(H,55,61)(H,62,63)(H,64,65);11-13,17-18,24,31-32H,3-10,23H2,1-2H3,(H,25,28)(H,26,29)/t29?,31?,34?,35?,36?,37?,38?,39?,40?,41?,48-,49+;/m1./s1
InChIKeyRLNARLBPGSWUGO-PHJVKQDTSA-N
MW1464.34 g/mol
LogP1.95
Rot. Bonds42

About [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

[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 (PubChem CID 90936266) has the molecular formula C70H111B2N11O21 and a molecular weight of 1464.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90936266
Molecular FormulaC70H111B2N11O21
Molecular Weight1464.34 g/mol
Exact Mass1463.81
IUPAC Name[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
SMILESCNC(CCCCN)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)OC.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C49H77BN6O13.C21H34BN5O8/c1-29(36-14-15-37-35-13-12-31-27-34(57)19-21-48(31,2)38(35)20-22-49(36,37)3)11-17-43(59)54-41(47(64)65)16-18-42(58)52-23-7-5-9-39(51-4)45(61)55-40(46(62)63)10-6-8-24-53-44(60)30-25-32(50(66)67)28-33(26-30)56(68)69;1-24-17(7-3-5-9-23)20(29)26-18(21(30)35-2)8-4-6-10-25-19(28)14-11-15(22(31)32)13-16(12-14)27(33)34/h25-26,28-29,31,34-41,51,57,66-67H,5-24,27H2,1-4H3,(H,52,58)(H,53,60)(H,54,59)(H,55,61)(H,62,63)(H,64,65);11-13,17-18,24,31-32H,3-10,23H2,1-2H3,(H,25,28)(H,26,29)/t29?,31?,34?,35?,36?,37?,38?,39?,40?,41?,48-,49+;/m1./s1
InChIKeyRLNARLBPGSWUGO-PHJVKQDTSA-N
XLogP1.95
TPSA513.01 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.34
LogP ≤ 51.95
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

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 [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 with MolForge

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Related Compounds

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
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
methyl 2-[4-(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]-3-phenylpropanoate
CID 78130340
[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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNC(CCCCN)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)OC.CNC(CCCCNC(=O)CCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CC[C@@]4(C)C3CC[C@@]12C)C(=O)O)C(=O)NC(CCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of [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?
The InChIKey is RLNARLBPGSWUGO-PHJVKQDTSA-N. The full InChI is InChI=1S/C49H77BN6O13.C21H34BN5O8/c1-29(36-14-15-37-35-13-12-31-27-34(57)19-21-48(31,2)38(35)20-22-49(36,37)3)11-17-43(59)54-41(47(64)65)16-18-42(58)52-23-7-5-9-39(51-4)45(61)55-40(46(62)63)10-6-8-24-53-44(60)30-25-32(50(66)67)28-33(26-30)56(68)69;1-24-17(7-3-5-9-23)20(29)26-18(21(30)35-2)8-4-6-10-25-19(28)14-11-15(22(31)32)13-16(12-14)27(33)34/h25-26,28-29,31,34-41,51,57,66-67H,5-24,27H2,1-4H3,(H,52,58)(H,53,60)(H,54,59)(H,55,61)(H,62,63)(H,64,65);11-13,17-18,24,31-32H,3-10,23H2,1-2H3,(H,25,28)(H,26,29)/t29?,31?,34?,35?,36?,37?,38?,39?,40?,41?,48-,49+;/m1./s1.
What are the key properties of [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?
[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 has a molecular weight of 1464.34 g/mol, XLogP of 1.95, 42 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90936266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).