(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C44H79N19O10 — CID 121246320

About (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 121246320) has the molecular formula C44H79N19O10 and a molecular weight of 1034.24 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 121246320
• Molecular Formula: C44H79N19O10
• Molecular Weight: 1034.24 g/mol
• Exact Mass: 1033.63
• IUPAC Name: (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNCCCCC(N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O)[C@@H](O)CN
• InChI: InChI=1S/C44H79N19O10/c1-25(57-42(72)35(33(64)21-47)62-38(68)27(48)10-4-6-17-52-2)37(67)55-23-34(65)58-30(12-7-16-46)43(73)63-19-9-14-32(63)41(71)61-31(20-26-22-53-24-56-26)40(70)60-29(11-3-5-15-45)39(69)59-28(36(49)66)13-8-18-54-44(50)51/h13,22,24-25,27,29-33,35,52,64H,3-12,14-21,23,45-48H2,1-2H3,(H2,49,66)(H,53,56)(H,55,67)(H,57,72)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H4,50,51,54)/b28-13-/t25-,27?,29-,30+,31-,32-,33-,35-/m0/s1
• InChIKey: DPNCYFVJHAUAOE-GMCFLDLKSA-N
• XLogP: -7.44
• TPSA: 496.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.24
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 121246320) is (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CNCCCCC(N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O)[C@@H](O)CN.

What is the InChIKey of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is DPNCYFVJHAUAOE-GMCFLDLKSA-N. The full InChI is InChI=1S/C44H79N19O10/c1-25(57-42(72)35(33(64)21-47)62-38(68)27(48)10-4-6-17-52-2)37(67)55-23-34(65)58-30(12-7-16-46)43(73)63-19-9-14-32(63)41(71)61-31(20-26-22-53-24-56-26)40(70)60-29(11-3-5-15-45)39(69)59-28(36(49)66)13-8-18-54-44(50)51/h13,22,24-25,27,29-33,35,52,64H,3-12,14-21,23,45-48H2,1-2H3,(H2,49,66)(H,53,56)(H,55,67)(H,57,72)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H4,50,51,54)/b28-13-/t25-,27?,29-,30+,31-,32-,33-,35-/m0/s1.

What are the key properties of (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1034.24 g/mol, XLogP of -7.44, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).