(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide

C27H40N4O3 — CID 18655622

IUPAC(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C27H40N4O3/c1-17(2)23(28)26(33)30-21(15-19-11-7-5-8-12-19)25(32)22(16-20-13-9-6-10-14-20)31-27(34)24(29)18(3)4/h5-14,17-18,21-25,32H,15-16,28-29H2,1-4H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
InChIKeyRAEDHJWFVXNHIC-ZJZGAYNASA-N
MW468.64 g/mol
LogP1.77
Rot. Bonds12

About (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide (PubChem CID 18655622) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide
PubChem CID18655622
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C27H40N4O3/c1-17(2)23(28)26(33)30-21(15-19-11-7-5-8-12-19)25(32)22(16-20-13-9-6-10-14-20)31-27(34)24(29)18(3)4/h5-14,17-18,21-25,32H,15-16,28-29H2,1-4H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
InChIKeyRAEDHJWFVXNHIC-ZJZGAYNASA-N
XLogP1.77
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide (CID 18655622) is (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide?
The InChIKey is RAEDHJWFVXNHIC-ZJZGAYNASA-N. The full InChI is InChI=1S/C27H40N4O3/c1-17(2)23(28)26(33)30-21(15-19-11-7-5-8-12-19)25(32)22(16-20-13-9-6-10-14-20)31-27(34)24(29)18(3)4/h5-14,17-18,21-25,32H,15-16,28-29H2,1-4H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide has a molecular weight of 468.64 g/mol, XLogP of 1.77, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 18655622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).