(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide

C59H83N21O15 — CID 101371746

About (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide (PubChem CID 101371746) has the molecular formula C59H83N21O15 and a molecular weight of 1326.44 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide
• PubChem CID: 101371746
• Molecular Formula: C59H83N21O15
• Molecular Weight: 1326.44 g/mol
• Exact Mass: 1325.64
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)c1ccccc1N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C59H83N21O15/c1-34(2)25-44(77-58(91)45(26-35-11-4-3-5-12-35)74-50(83)31-69-49(82)30-70-52(85)38-13-6-7-14-39(38)61)57(90)76-42(16-10-22-68-59(63)64)55(88)75-41(15-8-9-21-60)56(89)78-46(27-36-29-65-33-72-36)54(87)71-32-51(84)73-43(19-20-48(62)81)53(86)67-24-23-66-40-18-17-37(79(92)93)28-47(40)80(94)95/h3-7,11-14,17-18,28-29,33-34,41-46,66H,8-10,15-16,19-27,30-32,60-61H2,1-2H3,(H2,62,81)(H,65,72)(H,67,86)(H,69,82)(H,70,85)(H,71,87)(H,73,84)(H,74,83)(H,75,88)(H,76,90)(H,77,91)(H,78,89)(H4,63,64,68)/t41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: NVESQGSNMIQICC-JSHGGYKJSA-N
• XLogP: -3.11
• TPSA: 577.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.44
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide (CID 101371746) is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)c1ccccc1N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide?

The InChIKey is NVESQGSNMIQICC-JSHGGYKJSA-N. The full InChI is InChI=1S/C59H83N21O15/c1-34(2)25-44(77-58(91)45(26-35-11-4-3-5-12-35)74-50(83)31-69-49(82)30-70-52(85)38-13-6-7-14-39(38)61)57(90)76-42(16-10-22-68-59(63)64)55(88)75-41(15-8-9-21-60)56(89)78-46(27-36-29-65-33-72-36)54(87)71-32-51(84)73-43(19-20-48(62)81)53(86)67-24-23-66-40-18-17-37(79(92)93)28-47(40)80(94)95/h3-7,11-14,17-18,28-29,33-34,41-46,66H,8-10,15-16,19-27,30-32,60-61H2,1-2H3,(H2,62,81)(H,65,72)(H,67,86)(H,69,82)(H,70,85)(H,71,87)(H,73,84)(H,74,83)(H,75,88)(H,76,90)(H,77,91)(H,78,89)(H4,63,64,68)/t41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide?

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide has a molecular weight of 1326.44 g/mol, XLogP of -3.11, 42 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide is sourced from PubChem (CID 101371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).