(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C49H58N8O12 — CID 42624999

IUPAC(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C49H58N8O12/c1-28(43(51)62)52-44(63)37(17-9-10-22-50)53-45(64)38(24-30-18-20-31(59)21-19-30)54-47(66)40(25-42(60)61)55-48(67)41(26-58)56-46(65)39(23-29-11-3-2-4-12-29)57-49(68)69-27-36-34-15-7-5-13-32(34)33-14-6-8-16-35(33)36/h2-8,11-16,18-21,28,36-41,58-59H,9-10,17,22-27,50H2,1H3,(H2,51,62)(H,52,63)(H,53,64)(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,60,61)/t28-,37-,38-,39-,40-,41-/m0/s1
InChIKeyLKWNSAZRTZJISF-FEVHDVAESA-N
MW951.05 g/mol
LogP0.61
Rot. Bonds25

About (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 42624999) has the molecular formula C49H58N8O12 and a molecular weight of 951.05 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID42624999
Molecular FormulaC49H58N8O12
Molecular Weight951.05 g/mol
Exact Mass950.42
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIInChI=1S/C49H58N8O12/c1-28(43(51)62)52-44(63)37(17-9-10-22-50)53-45(64)38(24-30-18-20-31(59)21-19-30)54-47(66)40(25-42(60)61)55-48(67)41(26-58)56-46(65)39(23-29-11-3-2-4-12-29)57-49(68)69-27-36-34-15-7-5-13-32(34)33-14-6-8-16-35(33)36/h2-8,11-16,18-21,28,36-41,58-59H,9-10,17,22-27,50H2,1H3,(H2,51,62)(H,52,63)(H,53,64)(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,60,61)/t28-,37-,38-,39-,40-,41-/m0/s1
InChIKeyLKWNSAZRTZJISF-FEVHDVAESA-N
XLogP0.61
TPSA330.70 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.05
LogP ≤ 50.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10974792
4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
CID 90670491
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 161463699
(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 177409870
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
9H-fluoren-9-ylmethyl N-[1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102250425
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10414564

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 42624999) is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is LKWNSAZRTZJISF-FEVHDVAESA-N. The full InChI is InChI=1S/C49H58N8O12/c1-28(43(51)62)52-44(63)37(17-9-10-22-50)53-45(64)38(24-30-18-20-31(59)21-19-30)54-47(66)40(25-42(60)61)55-48(67)41(26-58)56-46(65)39(23-29-11-3-2-4-12-29)57-49(68)69-27-36-34-15-7-5-13-32(34)33-14-6-8-16-35(33)36/h2-8,11-16,18-21,28,36-41,58-59H,9-10,17,22-27,50H2,1H3,(H2,51,62)(H,52,63)(H,53,64)(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,60,61)/t28-,37-,38-,39-,40-,41-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 951.05 g/mol, XLogP of 0.61, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 42624999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).