(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

C25H46N6O7 — CID 175738098

IUPAC(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C25H46N6O7/c1-8-14(5)20(26)23(35)31-21(15(6)9-2)24(36)28-11-18(32)27-12-19(33)29-16(7)22(34)30-17(25(37)38)10-13(3)4/h13-17,20-21H,8-12,26H2,1-7H3,(H,27,32)(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyIYHCQPDXGHDOLZ-KZVLABISSA-N
MW542.68 g/mol
LogP-0.76
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 175738098) has the molecular formula C25H46N6O7 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID175738098
Molecular FormulaC25H46N6O7
Molecular Weight542.68 g/mol
Exact Mass542.34
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C25H46N6O7/c1-8-14(5)20(26)23(35)31-21(15(6)9-2)24(36)28-11-18(32)27-12-19(33)29-16(7)22(34)30-17(25(37)38)10-13(3)4/h13-17,20-21H,8-12,26H2,1-7H3,(H,27,32)(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyIYHCQPDXGHDOLZ-KZVLABISSA-N
XLogP-0.76
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;(2S)-2-[[(2S,3S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 171320101
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10350885
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71472030
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 42633396
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18779390
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18297986
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 44512785
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 22706159
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 11505451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 175738098) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IYHCQPDXGHDOLZ-KZVLABISSA-N. The full InChI is InChI=1S/C25H46N6O7/c1-8-14(5)20(26)23(35)31-21(15(6)9-2)24(36)28-11-18(32)27-12-19(33)29-16(7)22(34)30-17(25(37)38)10-13(3)4/h13-17,20-21H,8-12,26H2,1-7H3,(H,27,32)(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38)/t14-,15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 542.68 g/mol, XLogP of -0.76, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175738098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).