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

C60H91N17O13 — CID 127034115

IUPAC(2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-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](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccc(-c3ccccc3)cc2)[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/C60H91N17O13/c1-33(2)31-46-56(86)70-40(19-25-61)50(80)69-43(22-28-64)54(84)76-48(34(3)78)58(88)66-30-24-45(53(83)68-41(20-26-62)52(82)74-47(57(87)73-46)32-36-11-7-5-8-12-36)71-51(81)42(21-27-63)72-59(89)49(35(4)79)77-55(85)44(23-29-65)75-60(90)67-39-17-15-38(16-18-39)37-13-9-6-10-14-37/h5-18,33-35,40-49,78-79H,19-32,61-65H2,1-4H3,(H,66,88)(H,68,83)(H,69,80)(H,70,86)(H,71,81)(H,72,89)(H,73,87)(H,74,82)(H,76,84)(H,77,85)(H2,67,75,90)/t34-,35-,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+/m1/s1
InChIKeySLAJQDDHQVLBMI-UWBACFSUSA-N
MW1258.49 g/mol
LogP-4.48
Rot. Bonds25

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

(2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide (PubChem CID 127034115) has the molecular formula C60H91N17O13 and a molecular weight of 1258.49 g/mol. Its IUPAC name is (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide
PubChem CID127034115
Molecular FormulaC60H91N17O13
Molecular Weight1258.49 g/mol
Exact Mass1257.70
IUPAC Name(2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-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](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccc(-c3ccccc3)cc2)[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/C60H91N17O13/c1-33(2)31-46-56(86)70-40(19-25-61)50(80)69-43(22-28-64)54(84)76-48(34(3)78)58(88)66-30-24-45(53(83)68-41(20-26-62)52(82)74-47(57(87)73-46)32-36-11-7-5-8-12-36)71-51(81)42(21-27-63)72-59(89)49(35(4)79)77-55(85)44(23-29-65)75-60(90)67-39-17-15-38(16-18-39)37-13-9-6-10-14-37/h5-18,33-35,40-49,78-79H,19-32,61-65H2,1-4H3,(H,66,88)(H,68,83)(H,69,80)(H,70,86)(H,71,81)(H,72,89)(H,73,87)(H,74,82)(H,76,84)(H,77,85)(H2,67,75,90)/t34-,35-,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+/m1/s1
InChIKeySLAJQDDHQVLBMI-UWBACFSUSA-N
XLogP-4.48
TPSA502.69 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.49
LogP ≤ 5-4.48
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

Analyze (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-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)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide (CID 127034115) is (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-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](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccc(-c3ccccc3)cc2)[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)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
The InChIKey is SLAJQDDHQVLBMI-UWBACFSUSA-N. The full InChI is InChI=1S/C60H91N17O13/c1-33(2)31-46-56(86)70-40(19-25-61)50(80)69-43(22-28-64)54(84)76-48(34(3)78)58(88)66-30-24-45(53(83)68-41(20-26-62)52(82)74-47(57(87)73-46)32-36-11-7-5-8-12-36)71-51(81)42(21-27-63)72-59(89)49(35(4)79)77-55(85)44(23-29-65)75-60(90)67-39-17-15-38(16-18-39)37-13-9-6-10-14-37/h5-18,33-35,40-49,78-79H,19-32,61-65H2,1-4H3,(H,66,88)(H,68,83)(H,69,80)(H,70,86)(H,71,81)(H,72,89)(H,73,87)(H,74,82)(H,76,84)(H,77,85)(H2,67,75,90)/t34-,35-,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+/m1/s1.
What are the key properties of (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide?
(2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1258.49 g/mol, XLogP of -4.48, 25 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-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]-2-[[(2S)-4-amino-2-[(4-phenylphenyl)carbamoylamino]butanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 127034115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).