(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide

C49H65F2N13O8 — CID 90663316

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide (PubChem CID 90663316) has the molecular formula C49H65F2N13O8 and a molecular weight of 1002.14 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide
• PubChem CID: 90663316
• Molecular Formula: C49H65F2N13O8
• Molecular Weight: 1002.14 g/mol
• Exact Mass: 1001.50
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide
• SMILES: CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O
• InChI: InChI=1S/C49H65F2N13O8/c1-28(2)24-38(45(70)61-37(7-5-23-58-48(54)55)44(69)60-36(6-4-22-52)41(66)27-42(53)67)62-46(71)39(25-31-12-19-35(20-13-31)59-49(56)57)63-47(72)40(26-32-10-17-34(51)18-11-32)64(29(3)65)43(68)21-14-30-8-15-33(50)16-9-30/h8-21,28,36-40H,4-7,22-27,52H2,1-3H3,(H2,53,67)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H4,54,55,58)(H4,56,57,59)/b21-14+/t36-,37-,38-,39-,40-/m0/s1
• InChIKey: AFECTPYTZRVAKX-UAEMSBJMSA-N
• XLogP: 0.33
• TPSA: 368.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.14
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide (CID 90663316) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide is CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)CC(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide?

The InChIKey is AFECTPYTZRVAKX-UAEMSBJMSA-N. The full InChI is InChI=1S/C49H65F2N13O8/c1-28(2)24-38(45(70)61-37(7-5-23-58-48(54)55)44(69)60-36(6-4-22-52)41(66)27-42(53)67)62-46(71)39(25-31-12-19-35(20-13-31)59-49(56)57)63-47(72)40(26-32-10-17-34(51)18-11-32)64(29(3)65)43(68)21-14-30-8-15-33(50)16-9-30/h8-21,28,36-40H,4-7,22-27,52H2,1-3H3,(H2,53,67)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H4,54,55,58)(H4,56,57,59)/b21-14+/t36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide has a molecular weight of 1002.14 g/mol, XLogP of 0.33, 28 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide is sourced from PubChem (CID 90663316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).