(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid

C52H77F3N16O12 — CID 10124597

About (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 10124597) has the molecular formula C52H77F3N16O12 and a molecular weight of 1175.28 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10124597
• Molecular Formula: C52H77F3N16O12
• Molecular Weight: 1175.28 g/mol
• Exact Mass: 1174.59
• IUPAC Name: (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCN([C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)Nc2ccc(CC(N)=O)cc2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H76N16O10.C2HF3O2/c1-28(58-40(68)18-10-9-15-33-13-7-6-8-14-33)42(70)63-36(16-11-24-56-49(52)53)47(75)61-31(4)44(72)65-38-23-26-66(48(38)76)32(5)45(73)59-30(3)43(71)64-37(17-12-25-57-50(54)55)46(74)60-29(2)41(69)62-35-21-19-34(20-22-35)27-39(51)67;3-2(4,5)1(6)7/h6-8,13-14,19-22,28-32,36-38H,9-12,15-18,23-27H2,1-5H3,(H2,51,67)(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H4,52,53,56)(H4,54,55,57);(H,6,7)/t28-,29-,30-,31-,32-,36-,37-,38+;/m0./s1
• InChIKey: AKFRLPOQMVGWKC-RQBUVDPBSA-N
• XLogP: -2.10
• TPSA: 462.30 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.28
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 10124597) is (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CCN([C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)Nc2ccc(CC(N)=O)cc2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is AKFRLPOQMVGWKC-RQBUVDPBSA-N. The full InChI is InChI=1S/C50H76N16O10.C2HF3O2/c1-28(58-40(68)18-10-9-15-33-13-7-6-8-14-33)42(70)63-36(16-11-24-56-49(52)53)47(75)61-31(4)44(72)65-38-23-26-66(48(38)76)32(5)45(73)59-30(3)43(71)64-37(17-12-25-57-50(54)55)46(74)60-29(2)41(69)62-35-21-19-34(20-22-35)27-39(51)67;3-2(4,5)1(6)7/h6-8,13-14,19-22,28-32,36-38H,9-12,15-18,23-27H2,1-5H3,(H2,51,67)(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,69)(H,63,70)(H,64,71)(H,65,72)(H4,52,53,56)(H4,54,55,57);(H,6,7)/t28-,29-,30-,31-,32-,36-,37-,38+;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1175.28 g/mol, XLogP of -2.10, 31 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-(5-phenylpentanoylamino)propanoyl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10124597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).