(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide

C20H38N4O5 — CID 57411984

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C20H38N4O5/c1-10(2)8-14(15(26)9-16(21)27)23-19(28)18(12(5)6)24-20(29)17(11(3)4)22-13(7)25/h10-12,14-15,17-18,26H,8-9H2,1-7H3,(H2,21,27)(H,22,25)(H,23,28)(H,24,29)/t14-,15-,17-,18-/m0/s1
InChIKeyOODOLZDOWWYMKJ-LAQRGFTBSA-N
MW414.55 g/mol
LogP0.06
Rot. Bonds12

About (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide

(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide (PubChem CID 57411984) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide
PubChem CID57411984
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C
InChIInChI=1S/C20H38N4O5/c1-10(2)8-14(15(26)9-16(21)27)23-19(28)18(12(5)6)24-20(29)17(11(3)4)22-13(7)25/h10-12,14-15,17-18,26H,8-9H2,1-7H3,(H2,21,27)(H,22,25)(H,23,28)(H,24,29)/t14-,15-,17-,18-/m0/s1
InChIKeyOODOLZDOWWYMKJ-LAQRGFTBSA-N
XLogP0.06
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide (CID 57411984) is (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide?
The InChIKey is OODOLZDOWWYMKJ-LAQRGFTBSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-10(2)8-14(15(26)9-16(21)27)23-19(28)18(12(5)6)24-20(29)17(11(3)4)22-13(7)25/h10-12,14-15,17-18,26H,8-9H2,1-7H3,(H2,21,27)(H,22,25)(H,23,28)(H,24,29)/t14-,15-,17-,18-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide has a molecular weight of 414.55 g/mol, XLogP of 0.06, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 57411984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).