N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide

C50H86N6O8 — CID 158296870

About N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide

N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide (PubChem CID 158296870) has the molecular formula C50H86N6O8 and a molecular weight of 899.27 g/mol. Its IUPAC name is N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide
• PubChem CID: 158296870
• Molecular Formula: C50H86N6O8
• Molecular Weight: 899.27 g/mol
• Exact Mass: 898.65
• IUPAC Name: N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)CC)[C@@H](C)O
• InChI: InChI=1S/C50H86N6O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30-46(61)53-36-47(62)54-37(3)44(59)34-40(28-22-24-31-51)49(63)55-42(33-39-26-19-18-20-27-39)45(60)35-41(29-23-25-32-52)50(64)56-48(38(4)57)43(58)6-2/h18-20,26-27,37-38,40-42,48,57H,5-17,21-25,28-36,51-52H2,1-4H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t37-,38+,40+,41+,42-,48-/m0/s1
• InChIKey: VUAUMRPWKDYYCW-TTYPGQEMSA-N
• XLogP: 6.07
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.27
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The IUPAC name of N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide (CID 158296870) is N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide.

What is the SMILES notation for N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The canonical SMILES for N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)CC)[C@@H](C)O.

What is the InChIKey of N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide?

The InChIKey is VUAUMRPWKDYYCW-TTYPGQEMSA-N. The full InChI is InChI=1S/C50H86N6O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30-46(61)53-36-47(62)54-37(3)44(59)34-40(28-22-24-31-51)49(63)55-42(33-39-26-19-18-20-27-39)45(60)35-41(29-23-25-32-52)50(64)56-48(38(4)57)43(58)6-2/h18-20,26-27,37-38,40-42,48,57H,5-17,21-25,28-36,51-52H2,1-4H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t37-,38+,40+,41+,42-,48-/m0/s1.

What are the key properties of N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide?

N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide has a molecular weight of 899.27 g/mol, XLogP of 6.07, 40 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide is sourced from PubChem (CID 158296870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).