(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide

C32H58N6O7 — CID 121479367

IUPAC(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CN(C)C(=O)NC(=O)C[C@@H]1OCCCC[C@H]1C
InChIInChI=1S/C32H58N6O7/c1-19(2)15-23(29(33)41)38(10)31(43)28(21(5)6)35-30(42)24(16-20(3)4)37(9)27(40)18-36(8)32(44)34-26(39)17-25-22(7)13-11-12-14-45-25/h19-25,28H,11-18H2,1-10H3,(H2,33,41)(H,35,42)(H,34,39,44)/t22-,23+,24+,25+,28+/m1/s1
InChIKeyREIVQKWPSDIQKM-VAYYAVMJSA-N
MW638.85 g/mol
LogP2.12
Rot. Bonds15

About (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide

(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide (PubChem CID 121479367) has the molecular formula C32H58N6O7 and a molecular weight of 638.85 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
PubChem CID121479367
Molecular FormulaC32H58N6O7
Molecular Weight638.85 g/mol
Exact Mass638.44
IUPAC Name(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CN(C)C(=O)NC(=O)C[C@@H]1OCCCC[C@H]1C
InChIInChI=1S/C32H58N6O7/c1-19(2)15-23(29(33)41)38(10)31(43)28(21(5)6)35-30(42)24(16-20(3)4)37(9)27(40)18-36(8)32(44)34-26(39)17-25-22(7)13-11-12-14-45-25/h19-25,28H,11-18H2,1-10H3,(H2,33,41)(H,35,42)(H,34,39,44)/t22-,23+,24+,25+,28+/m1/s1
InChIKeyREIVQKWPSDIQKM-VAYYAVMJSA-N
XLogP2.12
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide (CID 121479367) is (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide is CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(C)C)N(C)C(=O)CN(C)C(=O)NC(=O)C[C@@H]1OCCCC[C@H]1C.
What is the InChIKey of (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide?
The InChIKey is REIVQKWPSDIQKM-VAYYAVMJSA-N. The full InChI is InChI=1S/C32H58N6O7/c1-19(2)15-23(29(33)41)38(10)31(43)28(21(5)6)35-30(42)24(16-20(3)4)37(9)27(40)18-36(8)32(44)34-26(39)17-25-22(7)13-11-12-14-45-25/h19-25,28H,11-18H2,1-10H3,(H2,33,41)(H,35,42)(H,34,39,44)/t22-,23+,24+,25+,28+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide?
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide has a molecular weight of 638.85 g/mol, XLogP of 2.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 121479367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).