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

C48H90N20O10 — CID 121246419

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

(2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 121246419) has the molecular formula C48H90N20O10 and a molecular weight of 1107.38 g/mol. Its IUPAC name is (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 121246419
• Molecular Formula: C48H90N20O10
• Molecular Weight: 1107.38 g/mol
• Exact Mass: 1106.71
• IUPAC Name: (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CN/C(=C\N)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCCNC)NC(=O)[C@H](NC(=O)C(N)CCCCN)C(O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O
• InChI: InChI=1S/C48H90N20O10/c1-3-59-29(26-52)25-35(44(75)64-33(14-5-8-20-50)43(74)63-31(40(55)71)17-11-23-60-48(56)57)66-45(76)36-18-12-24-68(36)47(78)34(16-10-21-51)62-38(70)28-61-42(73)32(15-6-9-22-58-2)65-46(77)39(37(69)27-53)67-41(72)30(54)13-4-7-19-49/h3,17,26,30,32-37,39,58-59,69H,1,4-16,18-25,27-28,49-54H2,2H3,(H2,55,71)(H,61,73)(H,62,70)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H4,56,57,60)/b29-26-,31-17-/t30?,32-,33-,34+,35?,36-,37?,39+/m0/s1
• InChIKey: AXHFDXQPYKAYOH-HBKNWISGSA-N
• XLogP: -7.38
• TPSA: 531.91 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.38
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 121246419) is (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is C=CN/C(=C\N)CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCCNC)NC(=O)[C@H](NC(=O)C(N)CCCCN)C(O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(N)=O.

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

The InChIKey is AXHFDXQPYKAYOH-HBKNWISGSA-N. The full InChI is InChI=1S/C48H90N20O10/c1-3-59-29(26-52)25-35(44(75)64-33(14-5-8-20-50)43(74)63-31(40(55)71)17-11-23-60-48(56)57)66-45(76)36-18-12-24-68(36)47(78)34(16-10-21-51)62-38(70)28-61-42(73)32(15-6-9-22-58-2)65-46(77)39(37(69)27-53)67-41(72)30(54)13-4-7-19-49/h3,17,26,30,32-37,39,58-59,69H,1,4-16,18-25,27-28,49-54H2,2H3,(H2,55,71)(H,61,73)(H,62,70)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H4,56,57,60)/b29-26-,31-17-/t30?,32-,33-,34+,35?,36-,37?,39+/m0/s1.

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

(2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1107.38 g/mol, XLogP of -7.38, 41 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).