(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C38H67N9O11 — CID 16733171

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C38H67N9O11/c1-20(2)15-25(42-30(48)19-41-36(55)29-12-10-14-47(29)37(56)23(7)40)32(51)44-27(17-22(5)6)34(53)46-28(18-31(49)50)35(54)45-26(16-21(3)4)33(52)43-24(38(57)58)11-8-9-13-39/h20-29H,8-19,39-40H2,1-7H3,(H,41,55)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,49,50)(H,57,58)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGXZVAQQZXDTIIU-BMGWUDNWSA-N
MW826.01 g/mol
LogP-1.31
Rot. Bonds26

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 16733171) has the molecular formula C38H67N9O11 and a molecular weight of 826.01 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
PubChem CID16733171
Molecular FormulaC38H67N9O11
Molecular Weight826.01 g/mol
Exact Mass825.50
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C38H67N9O11/c1-20(2)15-25(42-30(48)19-41-36(55)29-12-10-14-47(29)37(56)23(7)40)32(51)44-27(17-22(5)6)34(53)46-28(18-31(49)50)35(54)45-26(16-21(3)4)33(52)43-24(38(57)58)11-8-9-13-39/h20-29H,8-19,39-40H2,1-7H3,(H,41,55)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,49,50)(H,57,58)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyGXZVAQQZXDTIIU-BMGWUDNWSA-N
XLogP-1.31
TPSA321.55 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.01
LogP ≤ 5-1.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
CID 18238282
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 175731403
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 175897379
6-amino-2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18750897
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 175769238
4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 22628827
(3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 16746835
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175791270
(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 71415216
acetic acid;(4S)-4-[(2-aminoacetyl)amino]-5-[(2S)-2-[(2S)-2-[(2S)-2-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 155977614

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 16733171) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The InChIKey is GXZVAQQZXDTIIU-BMGWUDNWSA-N. The full InChI is InChI=1S/C38H67N9O11/c1-20(2)15-25(42-30(48)19-41-36(55)29-12-10-14-47(29)37(56)23(7)40)32(51)44-27(17-22(5)6)34(53)46-28(18-31(49)50)35(54)45-26(16-21(3)4)33(52)43-24(38(57)58)11-8-9-13-39/h20-29H,8-19,39-40H2,1-7H3,(H,41,55)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,49,50)(H,57,58)/t23-,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 826.01 g/mol, XLogP of -1.31, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 16733171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).