(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide

C53H83ClN16O14 — CID 127032025

IUPAC(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[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/C53H83ClN16O14/c1-27(2)24-38-48(79)62-33(14-19-55)43(74)61-35(16-21-57)46(77)69-41(28(3)72)51(82)59-23-18-37(45(76)60-34(15-20-56)44(75)65-39(49(80)64-38)25-30-10-6-5-7-11-30)63-50(81)40(26-71)66-52(83)42(29(4)73)70-47(78)36(17-22-58)68-53(84)67-32-13-9-8-12-31(32)54/h5-13,27-29,33-42,71-73H,14-26,55-58H2,1-4H3,(H,59,82)(H,60,76)(H,61,74)(H,62,79)(H,63,81)(H,64,80)(H,65,75)(H,66,83)(H,69,77)(H,70,78)(H2,67,68,84)/t28-,29-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyJWYPWZSUAXSKDS-DLBKMCHLSA-N
MW1203.80 g/mol
LogP-5.85
Rot. Bonds23

About (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide

(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide (PubChem CID 127032025) has the molecular formula C53H83ClN16O14 and a molecular weight of 1203.80 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide
PubChem CID127032025
Molecular FormulaC53H83ClN16O14
Molecular Weight1203.80 g/mol
Exact Mass1202.60
IUPAC Name(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[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/C53H83ClN16O14/c1-27(2)24-38-48(79)62-33(14-19-55)43(74)61-35(16-21-57)46(77)69-41(28(3)72)51(82)59-23-18-37(45(76)60-34(15-20-56)44(75)65-39(49(80)64-38)25-30-10-6-5-7-11-30)63-50(81)40(26-71)66-52(83)42(29(4)73)70-47(78)36(17-22-58)68-53(84)67-32-13-9-8-12-31(32)54/h5-13,27-29,33-42,71-73H,14-26,55-58H2,1-4H3,(H,59,82)(H,60,76)(H,61,74)(H,62,79)(H,63,81)(H,64,80)(H,65,75)(H,66,83)(H,69,77)(H,70,78)(H2,67,68,84)/t28-,29-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyJWYPWZSUAXSKDS-DLBKMCHLSA-N
XLogP-5.85
TPSA496.90 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.80
LogP ≤ 5-5.85
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

Analyze (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide (CID 127032025) is (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[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)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide?
The InChIKey is JWYPWZSUAXSKDS-DLBKMCHLSA-N. The full InChI is InChI=1S/C53H83ClN16O14/c1-27(2)24-38-48(79)62-33(14-19-55)43(74)61-35(16-21-57)46(77)69-41(28(3)72)51(82)59-23-18-37(45(76)60-34(15-20-56)44(75)65-39(49(80)64-38)25-30-10-6-5-7-11-30)63-50(81)40(26-71)66-52(83)42(29(4)73)70-47(78)36(17-22-58)68-53(84)67-32-13-9-8-12-31(32)54/h5-13,27-29,33-42,71-73H,14-26,55-58H2,1-4H3,(H,59,82)(H,60,76)(H,61,74)(H,62,79)(H,63,81)(H,64,80)(H,65,75)(H,66,83)(H,69,77)(H,70,78)(H2,67,68,84)/t28-,29-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide?
(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide has a molecular weight of 1203.80 g/mol, XLogP of -5.85, 23 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-3-hydroxy-N-[(2R)-3-hydroxy-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]butanamide is sourced from PubChem (CID 127032025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).