(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide

C54H86ClN17O13 — CID 46220522

IUPAC(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-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](CCN)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/C54H86ClN17O13/c1-28(2)26-40-50(81)64-34(14-20-56)44(75)63-37(17-23-59)48(79)71-42(29(3)73)52(83)61-25-19-39(47(78)62-35(15-21-57)46(77)68-41(51(82)67-40)27-31-10-6-5-7-11-31)65-45(76)36(16-22-58)66-53(84)43(30(4)74)72-49(80)38(18-24-60)70-54(85)69-33-13-9-8-12-32(33)55/h5-13,28-30,34-43,73-74H,14-27,56-60H2,1-4H3,(H,61,83)(H,62,78)(H,63,75)(H,64,81)(H,65,76)(H,66,84)(H,67,82)(H,68,77)(H,71,79)(H,72,80)(H2,69,70,85)/t29-,30-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+/m1/s1
InChIKeyOINMSSZOBLWDTB-LDPSCSCQSA-N
MW1216.84 g/mol
LogP-5.49
Rot. Bonds24

About (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide

(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide (PubChem CID 46220522) has the molecular formula C54H86ClN17O13 and a molecular weight of 1216.84 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide
PubChem CID46220522
Molecular FormulaC54H86ClN17O13
Molecular Weight1216.84 g/mol
Exact Mass1215.63
IUPAC Name(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-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](CCN)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/C54H86ClN17O13/c1-28(2)26-40-50(81)64-34(14-20-56)44(75)63-37(17-23-59)48(79)71-42(29(3)73)52(83)61-25-19-39(47(78)62-35(15-21-57)46(77)68-41(51(82)67-40)27-31-10-6-5-7-11-31)65-45(76)36(16-22-58)66-53(84)43(30(4)74)72-49(80)38(18-24-60)70-54(85)69-33-13-9-8-12-32(33)55/h5-13,28-30,34-43,73-74H,14-27,56-60H2,1-4H3,(H,61,83)(H,62,78)(H,63,75)(H,64,81)(H,65,76)(H,66,84)(H,67,82)(H,68,77)(H,71,79)(H,72,80)(H2,69,70,85)/t29-,30-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+/m1/s1
InChIKeyOINMSSZOBLWDTB-LDPSCSCQSA-N
XLogP-5.49
TPSA502.69 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.84
LogP ≤ 5-5.49
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

Analyze (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide with MolForge

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Related Compounds

CID 52918383
CID 52918383
(2S)-N-[(1S)-1-[[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide
CID 15959313
(2S)-N-[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]-2-(2,2-dimethylpropanoylamino)-3-methyl-butanamide
CID 15959315
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazolidine-2-carboxamide
CID 44398545
N-[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]morpholine-4-carboxamide
CID 15959314
(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
PhNHCO-Arg-Ala-Sta-NHEtPh
CID 118716326
(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[(2R)-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]-3-hydroxybutanamide
CID 127030191
octanoyl-Dab-Thr-Dab-Dab(1)-Phe(4-NH2)-D-Phe-Leu-Dab-Dab-Thr-(1)
CID 127030200
octanoyl-Dab-Thr-Dab-Dab(1)-Dab-D-Phe-Leu-Dab-Phe(4-NH2)-Thr-(1)
CID 127030503
(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
octanoyl-Dab-Thr-Dab-Dab(1)-Dab-D-Phe-Leu-Phe(4-NH2)-Dab-Thr-(1)
CID 127032637

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide (CID 46220522) is (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-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](CCN)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]-N-[(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]-3-hydroxybutanamide?
The InChIKey is OINMSSZOBLWDTB-LDPSCSCQSA-N. The full InChI is InChI=1S/C54H86ClN17O13/c1-28(2)26-40-50(81)64-34(14-20-56)44(75)63-37(17-23-59)48(79)71-42(29(3)73)52(83)61-25-19-39(47(78)62-35(15-21-57)46(77)68-41(51(82)67-40)27-31-10-6-5-7-11-31)65-45(76)36(16-22-58)66-53(84)43(30(4)74)72-49(80)38(18-24-60)70-54(85)69-33-13-9-8-12-32(33)55/h5-13,28-30,34-43,73-74H,14-27,56-60H2,1-4H3,(H,61,83)(H,62,78)(H,63,75)(H,64,81)(H,65,76)(H,66,84)(H,67,82)(H,68,77)(H,71,79)(H,72,80)(H2,69,70,85)/t29-,30-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide?
(2S,3R)-2-[[(2S)-4-amino-2-[(2-chlorophenyl)carbamoylamino]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-[(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]-3-hydroxybutanamide has a molecular weight of 1216.84 g/mol, XLogP of -5.49, 24 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]-N-[(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]-3-hydroxybutanamide is sourced from PubChem (CID 46220522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).