(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide

C50H74N16O12 — CID 56658173

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide (PubChem CID 56658173) has the molecular formula C50H74N16O12 and a molecular weight of 1091.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
• PubChem CID: 56658173
• Molecular Formula: C50H74N16O12
• Molecular Weight: 1091.24 g/mol
• Exact Mass: 1090.57
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1
• InChI: InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1
• InChIKey: BWJUZLSGAKAFBY-JNRUXRNVSA-N
• XLogP: -4.31
• TPSA: 455.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.24
LogP ≤ 5	-4.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide (CID 56658173) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide?

The InChIKey is BWJUZLSGAKAFBY-JNRUXRNVSA-N. The full InChI is InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide has a molecular weight of 1091.24 g/mol, XLogP of -4.31, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 56658173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).