(2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide

C47H71N7O8S2 — CID 159118551

About (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide

(2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide (PubChem CID 159118551) has the molecular formula C47H71N7O8S2 and a molecular weight of 926.26 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide
• PubChem CID: 159118551
• Molecular Formula: C47H71N7O8S2
• Molecular Weight: 926.26 g/mol
• Exact Mass: 925.48
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide
• SMILES: CC[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN
• InChI: InChI=1S/C47H71N7O8S2/c1-3-42(23-13-15-25-48)47(58)51-43(30-39-19-9-5-10-20-39)34-54(63(59,60)28-27-50)35-46(57)52-44(24-14-16-26-49)45(56)31-41(29-38-17-7-4-8-18-38)33-53(32-37(2)55)64(61,62)36-40-21-11-6-12-22-40/h4-12,17-22,41-44H,3,13-16,23-36,48-50H2,1-2H3,(H,51,58)(H,52,57)/t41-,42+,43+,44+/m1/s1
• InChIKey: WRRYIHFDCRGHNZ-XQGRUXGKSA-N
• XLogP: 3.31
• TPSA: 245.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.26
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide (CID 159118551) is (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide is CC[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide?

The InChIKey is WRRYIHFDCRGHNZ-XQGRUXGKSA-N. The full InChI is InChI=1S/C47H71N7O8S2/c1-3-42(23-13-15-25-48)47(58)51-43(30-39-19-9-5-10-20-39)34-54(63(59,60)28-27-50)35-46(57)52-44(24-14-16-26-49)45(56)31-41(29-38-17-7-4-8-18-38)33-53(32-37(2)55)64(61,62)36-40-21-11-6-12-22-40/h4-12,17-22,41-44H,3,13-16,23-36,48-50H2,1-2H3,(H,51,58)(H,52,57)/t41-,42+,43+,44+/m1/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide?

(2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide has a molecular weight of 926.26 g/mol, XLogP of 3.31, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-[[2-[[(2R,5S)-9-amino-2-benzyl-1-[benzylsulfonyl(2-oxopropyl)amino]-4-oxononan-5-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-phenylpropan-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 159118551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).