(2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C44H78N18O9 — CID 121246470

About (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 121246470) has the molecular formula C44H78N18O9 and a molecular weight of 1003.22 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 121246470
• Molecular Formula: C44H78N18O9
• Molecular Weight: 1003.22 g/mol
• Exact Mass: 1002.62
• IUPAC Name: (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(NC=O)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C/CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
• InChI: InChI=1S/C44H78N18O9/c1-28(56-27-63)37(65)54-25-36(64)57-33(13-8-19-48)43(71)62-22-10-15-35(62)42(70)61-34(23-29-24-51-26-55-29)41(69)60-31(12-3-5-17-46)39(67)59-32(14-9-21-53-44(49)50)40(68)58-30(11-2-4-16-45)38(66)52-20-7-6-18-47/h14,24,26-28,30-31,33-35H,2-13,15-23,25,45-48H2,1H3,(H,51,55)(H,52,66)(H,54,65)(H,56,63)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,70)(H4,49,50,53)/b32-14+/t28?,30-,31-,33+,34?,35-/m0/s1
• InChIKey: NXHDRVBGNQWNPE-SEEFSQPWSA-N
• XLogP: -5.35
• TPSA: 450.27 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.22
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 121246470) is (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CC(NC=O)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C/CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN.

What is the InChIKey of (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NXHDRVBGNQWNPE-SEEFSQPWSA-N. The full InChI is InChI=1S/C44H78N18O9/c1-28(56-27-63)37(65)54-25-36(64)57-33(13-8-19-48)43(71)62-22-10-15-35(62)42(70)61-34(23-29-24-51-26-55-29)41(69)60-31(12-3-5-17-46)39(67)59-32(14-9-21-53-44(49)50)40(68)58-30(11-2-4-16-45)38(66)52-20-7-6-18-47/h14,24,26-28,30-31,33-35H,2-13,15-23,25,45-48H2,1H3,(H,51,55)(H,52,66)(H,54,65)(H,56,63)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,70)(H4,49,50,53)/b32-14+/t28?,30-,31-,33+,34?,35-/m0/s1.

What are the key properties of (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1003.22 g/mol, XLogP of -5.35, 36 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).