N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide

C52H88N14O12 — CID 154934906

IUPACN-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)C(NC(=O)CC(C)C2CCCCC2)C(C)O)CCNC(=O)C(C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C52H88N14O12/c1-28(2)24-38-48(74)60-34(16-20-53)44(70)59-36(18-22-55)47(73)66-42(30(4)67)51(77)57-23-19-37(46(72)58-35(17-21-54)45(71)63-39(49(75)62-38)26-32-12-8-6-9-13-32)61-50(76)40(27-56)64-52(78)43(31(5)68)65-41(69)25-29(3)33-14-10-7-11-15-33/h6,8-9,12-13,28-31,33-40,42-43,67-68H,7,10-11,14-27,53-56H2,1-5H3,(H,57,77)(H,58,72)(H,59,70)(H,60,74)(H,61,76)(H,62,75)(H,63,71)(H,64,78)(H,65,69)(H,66,73)/t29?,30?,31?,34-,35-,36-,37-,38-,39+,40-,42?,43?/m0/s1
InChIKeyJTIOJHNRKCWDOR-GFHGUARVSA-N
MW1101.36 g/mol
LogP-4.47
Rot. Bonds21

About N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide

N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide (PubChem CID 154934906) has the molecular formula C52H88N14O12 and a molecular weight of 1101.36 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide
PubChem CID154934906
Molecular FormulaC52H88N14O12
Molecular Weight1101.36 g/mol
Exact Mass1100.67
IUPAC NameN-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)C(NC(=O)CC(C)C2CCCCC2)C(C)O)CCNC(=O)C(C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C52H88N14O12/c1-28(2)24-38-48(74)60-34(16-20-53)44(70)59-36(18-22-55)47(73)66-42(30(4)67)51(77)57-23-19-37(46(72)58-35(17-21-54)45(71)63-39(49(75)62-38)26-32-12-8-6-9-13-32)61-50(76)40(27-56)64-52(78)43(31(5)68)65-41(69)25-29(3)33-14-10-7-11-15-33/h6,8-9,12-13,28-31,33-40,42-43,67-68H,7,10-11,14-27,53-56H2,1-5H3,(H,57,77)(H,58,72)(H,59,70)(H,60,74)(H,61,76)(H,62,75)(H,63,71)(H,64,78)(H,65,69)(H,66,73)/t29?,30?,31?,34-,35-,36-,37-,38-,39+,40-,42?,43?/m0/s1
InChIKeyJTIOJHNRKCWDOR-GFHGUARVSA-N
XLogP-4.47
TPSA435.54 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.36
LogP ≤ 5-4.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[(3-amino-3-cyclohexylpropanoyl)amino]butanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
CID 122467375
(2S)-2,6-diamino-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
CID 42603717
(2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide
CID 139469332
(2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide
CID 145392938
butan-2-yl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-4-oxobutanoate
CID 121429331
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 11629514
(2S,3R)-N-[(2S)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-[[(2S)-4-amino-2-[(3-phenylphenyl)sulfonylamino]butanoyl]amino]-3-hydroxybutanamide
CID 71735021
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CID 73161992
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]decanamide
CID 139401735
(2S,3R)-2-amino-3-hydroxy-N-[(3S,6S,9S,12S,15R,18S,21S,24S)-6,9,18,21-tetrakis(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-24-yl]butanamide
CID 10772239
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]decanamide
CID 11622278
(2S)-2-amino-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 42603718

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide?
The IUPAC name of N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide (CID 154934906) is N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide.
What is the SMILES notation for N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide?
The canonical SMILES for N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)C(NC(=O)CC(C)C2CCCCC2)C(C)O)CCNC(=O)C(C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide?
The InChIKey is JTIOJHNRKCWDOR-GFHGUARVSA-N. The full InChI is InChI=1S/C52H88N14O12/c1-28(2)24-38-48(74)60-34(16-20-53)44(70)59-36(18-22-55)47(73)66-42(30(4)67)51(77)57-23-19-37(46(72)58-35(17-21-54)45(71)63-39(49(75)62-38)26-32-12-8-6-9-13-32)61-50(76)40(27-56)64-52(78)43(31(5)68)65-41(69)25-29(3)33-14-10-7-11-15-33/h6,8-9,12-13,28-31,33-40,42-43,67-68H,7,10-11,14-27,53-56H2,1-5H3,(H,57,77)(H,58,72)(H,59,70)(H,60,74)(H,61,76)(H,62,75)(H,63,71)(H,64,78)(H,65,69)(H,66,73)/t29?,30?,31?,34-,35-,36-,37-,38-,39+,40-,42?,43?/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide?
N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide has a molecular weight of 1101.36 g/mol, XLogP of -4.47, 21 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(3-cyclohexylbutanoylamino)-3-hydroxybutanamide is sourced from PubChem (CID 154934906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).