(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C35H53N9O9 — CID 175921128

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C35H53N9O9/c1-17(2)12-25(32(49)40-19(5)30(47)41-24(35(52)53)10-11-28(37)45)43-33(50)26(13-18(3)4)44-34(51)27(42-31(48)22(36)15-29(38)46)14-20-16-39-23-9-7-6-8-21(20)23/h6-9,16-19,22,24-27,39H,10-15,36H2,1-5H3,(H2,37,45)(H2,38,46)(H,40,49)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,52,53)/t19-,22-,24-,25-,26-,27-/m0/s1
InChIKeyAPEJGQRFADABRX-OXEZHCTRSA-N
MW743.86 g/mol
LogP-1.20
Rot. Bonds22

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 175921128) has the molecular formula C35H53N9O9 and a molecular weight of 743.86 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID175921128
Molecular FormulaC35H53N9O9
Molecular Weight743.86 g/mol
Exact Mass743.40
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C35H53N9O9/c1-17(2)12-25(32(49)40-19(5)30(47)41-24(35(52)53)10-11-28(37)45)43-33(50)26(13-18(3)4)44-34(51)27(42-31(48)22(36)15-29(38)46)14-20-16-39-23-9-7-6-8-21(20)23/h6-9,16-19,22,24-27,39H,10-15,36H2,1-5H3,(H2,37,45)(H2,38,46)(H,40,49)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,52,53)/t19-,22-,24-,25-,26-,27-/m0/s1
InChIKeyAPEJGQRFADABRX-OXEZHCTRSA-N
XLogP-1.20
TPSA310.79 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 5-1.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Analyze (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 19946046
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22704846
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18301477
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 51037329
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18480773
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19949027
5-amino-2-[[4-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19942098
4-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22658860
5-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18254831
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18744105
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18301137
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46851993

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 175921128) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is APEJGQRFADABRX-OXEZHCTRSA-N. The full InChI is InChI=1S/C35H53N9O9/c1-17(2)12-25(32(49)40-19(5)30(47)41-24(35(52)53)10-11-28(37)45)43-33(50)26(13-18(3)4)44-34(51)27(42-31(48)22(36)15-29(38)46)14-20-16-39-23-9-7-6-8-21(20)23/h6-9,16-19,22,24-27,39H,10-15,36H2,1-5H3,(H2,37,45)(H2,38,46)(H,40,49)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,52,53)/t19-,22-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 743.86 g/mol, XLogP of -1.20, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175921128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).