(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide

C44H49Cl2F2N9O3 — CID 25022539

About (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide

(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide (PubChem CID 25022539) has the molecular formula C44H49Cl2F2N9O3 and a molecular weight of 860.84 g/mol. Its IUPAC name is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide
• PubChem CID: 25022539
• Molecular Formula: C44H49Cl2F2N9O3
• Molecular Weight: 860.84 g/mol
• Exact Mass: 859.33
• IUPAC Name: (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide
• SMILES: Cc1c(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc2n1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C44H49Cl2F2N9O3/c1-27-32(25-56-19-5-6-20-56)31-16-15-30(23-40(31)57(27)26-33-34(45)11-7-12-35(33)46)53-44(60)55-39(22-29-14-17-36(47)37(48)21-29)42(59)54-38(13-8-18-51-43(49)50)41(58)52-24-28-9-3-2-4-10-28/h2-4,7,9-12,14-17,21,23,38-39H,5-6,8,13,18-20,22,24-26H2,1H3,(H,52,58)(H,54,59)(H4,49,50,51)(H2,53,55,60)/t38-,39-/m0/s1
• InChIKey: OFZNKWLYXLUWQA-YDAXCOIMSA-N
• XLogP: 6.77
• TPSA: 171.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide (CID 25022539) is (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide is Cc1c(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc2n1Cc1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide?

The InChIKey is OFZNKWLYXLUWQA-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H49Cl2F2N9O3/c1-27-32(25-56-19-5-6-20-56)31-16-15-30(23-40(31)57(27)26-33-34(45)11-7-12-35(33)46)53-44(60)55-39(22-29-14-17-36(47)37(48)21-29)42(59)54-38(13-8-18-51-43(49)50)41(58)52-24-28-9-3-2-4-10-28/h2-4,7,9-12,14-17,21,23,38-39H,5-6,8,13,18-20,22,24-26H2,1H3,(H,52,58)(H,54,59)(H4,49,50,51)(H2,53,55,60)/t38-,39-/m0/s1.

What are the key properties of (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide?

(2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide has a molecular weight of 860.84 g/mol, XLogP of 6.77, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-5-(diaminomethylideneamino)-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]pentanamide is sourced from PubChem (CID 25022539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).