(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C50H61N13O14 — CID 175721295

IUPAC(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C50H61N13O14/c51-31(18-42(67)68)48(74)62-13-5-10-39(62)46(72)59-36(16-27-21-53-24-56-27)44(70)57-34(11-12-41(52)66)49(75)63-22-28(65)17-40(63)47(73)58-35(14-25-19-54-32-8-3-1-6-29(25)32)43(69)61-38(23-64)45(71)60-37(50(76)77)15-26-20-55-33-9-4-2-7-30(26)33/h1-4,6-9,19-21,24,28,31,34-40,54-55,64-65H,5,10-18,22-23,51H2,(H2,52,66)(H,53,56)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,69)(H,67,68)(H,76,77)/t28-,31+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyGDNBPNMUQRSSQW-XTIODKRCSA-N
MW1068.11 g/mol
LogP-3.08
Rot. Bonds25

About (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 175721295) has the molecular formula C50H61N13O14 and a molecular weight of 1068.11 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID175721295
Molecular FormulaC50H61N13O14
Molecular Weight1068.11 g/mol
Exact Mass1067.45
IUPAC Name(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C50H61N13O14/c51-31(18-42(67)68)48(74)62-13-5-10-39(62)46(72)59-36(16-27-21-53-24-56-27)44(70)57-34(11-12-41(52)66)49(75)63-22-28(65)17-40(63)47(73)58-35(14-25-19-54-32-8-3-1-6-29(25)32)43(69)61-38(23-64)45(71)60-37(50(76)77)15-26-20-55-33-9-4-2-7-30(26)33/h1-4,6-9,19-21,24,28,31,34-40,54-55,64-65H,5,10-18,22-23,51H2,(H2,52,66)(H,53,56)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,69)(H,67,68)(H,76,77)/t28-,31+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyGDNBPNMUQRSSQW-XTIODKRCSA-N
XLogP-3.08
TPSA430.55 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.11
LogP ≤ 5-3.08
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742878
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18498561
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18308194
(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 25212240
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 45275208
3-amino-4-[2-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252217
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19945526
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175948896
4-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478262
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18498583
6-amino-2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 19947793
(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 10284329

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 175721295) is (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is GDNBPNMUQRSSQW-XTIODKRCSA-N. The full InChI is InChI=1S/C50H61N13O14/c51-31(18-42(67)68)48(74)62-13-5-10-39(62)46(72)59-36(16-27-21-53-24-56-27)44(70)57-34(11-12-41(52)66)49(75)63-22-28(65)17-40(63)47(73)58-35(14-25-19-54-32-8-3-1-6-29(25)32)43(69)61-38(23-64)45(71)60-37(50(76)77)15-26-20-55-33-9-4-2-7-30(26)33/h1-4,6-9,19-21,24,28,31,34-40,54-55,64-65H,5,10-18,22-23,51H2,(H2,52,66)(H,53,56)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,69)(H,67,68)(H,76,77)/t28-,31+,34+,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 1068.11 g/mol, XLogP of -3.08, 25 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175721295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).