(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid

C57H86N8O14 — CID 126764045

IUPAC(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid
SMILESCC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)CCC(=O)O)C(=O)CC(C)C)C(=O)CCC(=O)O)C(=O)CCc1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C57H86N8O14/c1-38(2)26-46(33-64(51(70)21-18-42-14-10-8-11-15-42)36-48(67)59-45(20-24-56(76)77)32-62(30-41(7)66)53(72)27-39(3)4)60-50(69)37-65(52(71)22-25-57(78)79)34-47(29-43-16-12-9-13-17-43)61-49(68)35-63(54(73)28-40(5)6)31-44(58)19-23-55(74)75/h8-17,38-40,44-47H,18-37,58H2,1-7H3,(H,59,67)(H,60,69)(H,61,68)(H,74,75)(H,76,77)(H,78,79)/t44-,45-,46-,47-/m0/s1
InChIKeySWWGHWUFRGQXTJ-GBGBWPTHSA-N
MW1107.36 g/mol
LogP3.28
Rot. Bonds39

About (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid

(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid (PubChem CID 126764045) has the molecular formula C57H86N8O14 and a molecular weight of 1107.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid
PubChem CID126764045
Molecular FormulaC57H86N8O14
Molecular Weight1107.36 g/mol
Exact Mass1106.63
IUPAC Name(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid
SMILESCC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)CCC(=O)O)C(=O)CC(C)C)C(=O)CCC(=O)O)C(=O)CCc1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C57H86N8O14/c1-38(2)26-46(33-64(51(70)21-18-42-14-10-8-11-15-42)36-48(67)59-45(20-24-56(76)77)32-62(30-41(7)66)53(72)27-39(3)4)60-50(69)37-65(52(71)22-25-57(78)79)34-47(29-43-16-12-9-13-17-43)61-49(68)35-63(54(73)28-40(5)6)31-44(58)19-23-55(74)75/h8-17,38-40,44-47H,18-37,58H2,1-7H3,(H,59,67)(H,60,69)(H,61,68)(H,74,75)(H,76,77)(H,78,79)/t44-,45-,46-,47-/m0/s1
InChIKeySWWGHWUFRGQXTJ-GBGBWPTHSA-N
XLogP3.28
TPSA323.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.36
LogP ≤ 53.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid with MolForge

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Related Compounds

4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid
CID 126764047
prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
CID 122415385
N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-oxopropyl(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-methylpentanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-N-[(2S)-2-(methylamino)-3-phenylpropyl]pentanamide
CID 118409304
N-[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-(methylamino)hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-N-(2-oxopropyl)-3-phenylpropanamide
CID 118409522
N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
CID 102290460
(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-4-methylpentyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-5-[[2-(methylamino)-2-oxoethyl]-(2-methylpropylsulfonyl)amino]pentanoic acid
CID 168843255
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027258
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120547199
4-[[2-methylpropyl(propyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027203
4-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120546631

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid (CID 126764045) is (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid is CC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)CCC(=O)O)C(=O)CC(C)C)C(=O)CCC(=O)O)C(=O)CCc1ccccc1)C(=O)CC(C)C.
What is the InChIKey of (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid?
The InChIKey is SWWGHWUFRGQXTJ-GBGBWPTHSA-N. The full InChI is InChI=1S/C57H86N8O14/c1-38(2)26-46(33-64(51(70)21-18-42-14-10-8-11-15-42)36-48(67)59-45(20-24-56(76)77)32-62(30-41(7)66)53(72)27-39(3)4)60-50(69)37-65(52(71)22-25-57(78)79)34-47(29-43-16-12-9-13-17-43)61-49(68)35-63(54(73)28-40(5)6)31-44(58)19-23-55(74)75/h8-17,38-40,44-47H,18-37,58H2,1-7H3,(H,59,67)(H,60,69)(H,61,68)(H,74,75)(H,76,77)(H,78,79)/t44-,45-,46-,47-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid?
(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid has a molecular weight of 1107.36 g/mol, XLogP of 3.28, 39 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid is sourced from PubChem (CID 126764045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).