(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid

C29H57N9O8 — CID 175763013

IUPAC(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C29H57N9O8/c1-15(2)13-21(27(43)35-20(9-12-32)26(42)38-23(17(5)39)29(45)46)37-28(44)22(14-16(3)4)36-25(41)19(8-11-31)34-24(40)18(33)7-6-10-30/h15-23,39H,6-14,30-33H2,1-5H3,(H,34,40)(H,35,43)(H,36,41)(H,37,44)(H,38,42)(H,45,46)/t17-,18+,19+,20+,21+,22-,23+/m1/s1
InChIKeyQUVZIBUOJWRYGH-NBXBSOGZSA-N
MW659.83 g/mol
LogP-3.27
Rot. Bonds23

About (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175763013) has the molecular formula C29H57N9O8 and a molecular weight of 659.83 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
PubChem CID175763013
Molecular FormulaC29H57N9O8
Molecular Weight659.83 g/mol
Exact Mass659.43
IUPAC Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C29H57N9O8/c1-15(2)13-21(27(43)35-20(9-12-32)26(42)38-23(17(5)39)29(45)46)37-28(44)22(14-16(3)4)36-25(41)19(8-11-31)34-24(40)18(33)7-6-10-30/h15-23,39H,6-14,30-33H2,1-5H3,(H,34,40)(H,35,43)(H,36,41)(H,37,44)(H,38,42)(H,45,46)/t17-,18+,19+,20+,21+,22-,23+/m1/s1
InChIKeyQUVZIBUOJWRYGH-NBXBSOGZSA-N
XLogP-3.27
TPSA307.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 5-3.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763041
5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18306383
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18308854
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 145456473
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 175763026
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306875
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18302926
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
CID 18306303
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxypropanoic acid
CID 175901821
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid (CID 175763013) is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QUVZIBUOJWRYGH-NBXBSOGZSA-N. The full InChI is InChI=1S/C29H57N9O8/c1-15(2)13-21(27(43)35-20(9-12-32)26(42)38-23(17(5)39)29(45)46)37-28(44)22(14-16(3)4)36-25(41)19(8-11-31)34-24(40)18(33)7-6-10-30/h15-23,39H,6-14,30-33H2,1-5H3,(H,34,40)(H,35,43)(H,36,41)(H,37,44)(H,38,42)(H,45,46)/t17-,18+,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 659.83 g/mol, XLogP of -3.27, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).