(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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide

C59H89N17O13 — CID 71735020

IUPAC(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)carbamoylamino]butanoyl]amino]-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@@H](NC(=O)[C@H](CCN)NC(=O)Nc2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C59H89N17O13/c1-32(2)28-44-54(84)69-39(18-23-60)49(79)68-41(20-25-62)52(82)75-47(33(3)77)57(87)65-27-22-43(51(81)67-40(19-24-61)50(80)72-45(55(85)71-44)29-35-12-7-5-8-13-35)70-56(86)46(31-64)73-58(88)48(34(4)78)76-53(83)42(21-26-63)74-59(89)66-38-17-11-16-37(30-38)36-14-9-6-10-15-36/h5-17,30,32-34,39-48,77-78H,18-29,31,60-64H2,1-4H3,(H,65,87)(H,67,81)(H,68,79)(H,69,84)(H,70,86)(H,71,85)(H,72,80)(H,73,88)(H,75,82)(H,76,83)(H2,66,74,89)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1
InChIKeyGJBHHQXMFULPNM-GKNWDAHMSA-N
MW1244.47 g/mol
LogP-4.87
Rot. Bonds24

About (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide

(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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide (PubChem CID 71735020) has the molecular formula C59H89N17O13 and a molecular weight of 1244.47 g/mol. Its IUPAC name is (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide
PubChem CID71735020
Molecular FormulaC59H89N17O13
Molecular Weight1244.47 g/mol
Exact Mass1243.68
IUPAC Name(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)carbamoylamino]butanoyl]amino]-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@@H](NC(=O)[C@H](CCN)NC(=O)Nc2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C59H89N17O13/c1-32(2)28-44-54(84)69-39(18-23-60)49(79)68-41(20-25-62)52(82)75-47(33(3)77)57(87)65-27-22-43(51(81)67-40(19-24-61)50(80)72-45(55(85)71-44)29-35-12-7-5-8-13-35)70-56(86)46(31-64)73-58(88)48(34(4)78)76-53(83)42(21-26-63)74-59(89)66-38-17-11-16-37(30-38)36-14-9-6-10-15-36/h5-17,30,32-34,39-48,77-78H,18-29,31,60-64H2,1-4H3,(H,65,87)(H,67,81)(H,68,79)(H,69,84)(H,70,86)(H,71,85)(H,72,80)(H,73,88)(H,75,82)(H,76,83)(H2,66,74,89)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1
InChIKeyGJBHHQXMFULPNM-GKNWDAHMSA-N
XLogP-4.87
TPSA502.69 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.47
LogP ≤ 5-4.87
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

Analyze (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide (CID 71735020) is (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (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)carbamoylamino]butanoyl]amino]-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@@H](NC(=O)[C@H](CCN)NC(=O)Nc2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The InChIKey is GJBHHQXMFULPNM-GKNWDAHMSA-N. The full InChI is InChI=1S/C59H89N17O13/c1-32(2)28-44-54(84)69-39(18-23-60)49(79)68-41(20-25-62)52(82)75-47(33(3)77)57(87)65-27-22-43(51(81)67-40(19-24-61)50(80)72-45(55(85)71-44)29-35-12-7-5-8-13-35)70-56(86)46(31-64)73-58(88)48(34(4)78)76-53(83)42(21-26-63)74-59(89)66-38-17-11-16-37(30-38)36-14-9-6-10-15-36/h5-17,30,32-34,39-48,77-78H,18-29,31,60-64H2,1-4H3,(H,65,87)(H,67,81)(H,68,79)(H,69,84)(H,70,86)(H,71,85)(H,72,80)(H,73,88)(H,75,82)(H,76,83)(H2,66,74,89)/t33-,34-,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+/m1/s1.
What are the key properties of (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
(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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1244.47 g/mol, XLogP of -4.87, 24 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 71735020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).