(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide

C53H85N15O13 — CID 88929841

About (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide (PubChem CID 88929841) has the molecular formula C53H85N15O13 and a molecular weight of 1140.35 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide
• PubChem CID: 88929841
• Molecular Formula: C53H85N15O13
• Molecular Weight: 1140.35 g/mol
• Exact Mass: 1139.65
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCCCCNC(=O)c1ccccc1N)NC(=O)[C@@H](N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C)C(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C53H85N15O13/c1-7-33(6)46(51(75)61-30-42(57)69)66-53(77)45(32(4)5)65-49(73)39(20-11-13-25-54)63-52(76)44(31(2)3)64-50(74)40(23-24-43(70)59-27-14-8-15-28-60-47(71)35-17-9-10-18-36(35)55)62-48(72)37(56)19-12-16-26-58-38-22-21-34(67(78)79)29-41(38)68(80)81/h9-10,17-18,21-22,29,31-33,37,39-40,44-46,58H,7-8,11-16,19-20,23-28,30,54-56H2,1-6H3,(H2,57,69)(H,59,70)(H,60,71)(H,61,75)(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,77)/t33?,37-,39-,40-,44-,45-,46-/m0/s1
• InChIKey: YJTOFNGDPVEBQN-BUPFWRQHSA-N
• XLogP: 1.00
• TPSA: 452.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.35
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide (CID 88929841) is (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide is CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NCCCCCNC(=O)c1ccccc1N)NC(=O)[C@@H](N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C)C(C)C)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide?

The InChIKey is YJTOFNGDPVEBQN-BUPFWRQHSA-N. The full InChI is InChI=1S/C53H85N15O13/c1-7-33(6)46(51(75)61-30-42(57)69)66-53(77)45(32(4)5)65-49(73)39(20-11-13-25-54)63-52(76)44(31(2)3)64-50(74)40(23-24-43(70)59-27-14-8-15-28-60-47(71)35-17-9-10-18-36(35)55)62-48(72)37(56)19-12-16-26-58-38-22-21-34(67(78)79)29-41(38)68(80)81/h9-10,17-18,21-22,29,31-33,37,39-40,44-46,58H,7-8,11-16,19-20,23-28,30,54-56H2,1-6H3,(H2,57,69)(H,59,70)(H,60,71)(H,61,75)(H,62,72)(H,63,76)(H,64,74)(H,65,73)(H,66,77)/t33?,37-,39-,40-,44-,45-,46-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide has a molecular weight of 1140.35 g/mol, XLogP of 1.00, 39 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide is sourced from PubChem (CID 88929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).