(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C37H53N9O11 — CID 118726679

IUPAC(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(N)=O)[C@@H](C)O
InChIInChI=1S/C37H53N9O11/c1-19(32(52)44-30(20(2)49)36(56)41-25(12-15-47)31(38)51)40-33(53)26(16-22-17-39-24-9-5-4-8-23(22)24)42-35(55)29-11-7-14-46(29)37(57)27(18-48)43-34(54)28-10-6-13-45(28)21(3)50/h4-5,8-9,17,19-20,25-30,39,47-49H,6-7,10-16,18H2,1-3H3,(H2,38,51)(H,40,53)(H,41,56)(H,42,55)(H,43,54)(H,44,52)/t19-,20+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyGCCSLJZYIFKCOI-FLRWPFLXSA-N
MW799.88 g/mol
LogP-3.60
Rot. Bonds18

About (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118726679) has the molecular formula C37H53N9O11 and a molecular weight of 799.88 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID118726679
Molecular FormulaC37H53N9O11
Molecular Weight799.88 g/mol
Exact Mass799.39
IUPAC Name(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(N)=O)[C@@H](C)O
InChIInChI=1S/C37H53N9O11/c1-19(32(52)44-30(20(2)49)36(56)41-25(12-15-47)31(38)51)40-33(53)26(16-22-17-39-24-9-5-4-8-23(22)24)42-35(55)29-11-7-14-46(29)37(57)27(18-48)43-34(54)28-10-6-13-45(28)21(3)50/h4-5,8-9,17,19-20,25-30,39,47-49H,6-7,10-16,18H2,1-3H3,(H2,38,51)(H,40,53)(H,41,56)(H,42,55)(H,43,54)(H,44,52)/t19-,20+,25-,26-,27-,28-,29-,30-/m0/s1
InChIKeyGCCSLJZYIFKCOI-FLRWPFLXSA-N
XLogP-3.60
TPSA305.69 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.88
LogP ≤ 5-3.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 118726684
(3S)-3-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 118726660
(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 155546220
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 118726662
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 45110259
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135370373
(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10284376
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 118715472
1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18239283
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 118715458
4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074048
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 25051159

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 118726679) is (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(N)=O)[C@@H](C)O.
What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GCCSLJZYIFKCOI-FLRWPFLXSA-N. The full InChI is InChI=1S/C37H53N9O11/c1-19(32(52)44-30(20(2)49)36(56)41-25(12-15-47)31(38)51)40-33(53)26(16-22-17-39-24-9-5-4-8-23(22)24)42-35(55)29-11-7-14-46(29)37(57)27(18-48)43-34(54)28-10-6-13-45(28)21(3)50/h4-5,8-9,17,19-20,25-30,39,47-49H,6-7,10-16,18H2,1-3H3,(H2,38,51)(H,40,53)(H,41,56)(H,42,55)(H,43,54)(H,44,52)/t19-,20+,25-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 799.88 g/mol, XLogP of -3.60, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118726679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).