(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid

C43H64ClN9O14 — CID 169109825

About (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid (PubChem CID 169109825) has the molecular formula C43H64ClN9O14 and a molecular weight of 966.49 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid
• PubChem CID: 169109825
• Molecular Formula: C43H64ClN9O14
• Molecular Weight: 966.49 g/mol
• Exact Mass: 965.43
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C43H64ClN9O14/c44-38-40(46)51-39(45)33(50-38)41(65)52-43(47)48-17-3-1-5-23-7-12-25(13-8-23)26-14-9-24(10-15-26)11-16-32(60)49-27(42(66)67)6-2-4-18-53(19-28(56)34(61)36(63)30(58)21-54)20-29(57)35(62)37(64)31(59)22-55/h7-10,12-15,27-31,34-37,54-59,61-64H,1-6,11,16-22H2,(H,49,60)(H,66,67)(H4,45,46,51)(H3,47,48,52,65)/t27-,28-,29-,30+,31+,34+,35+,36+,37+/m0/s1
• InChIKey: AIBZVCMTKOREBA-NRYDDVBZSA-N
• XLogP: -3.13
• TPSA: 417.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.49
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	16
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid (CID 169109825) is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid?

The InChIKey is AIBZVCMTKOREBA-NRYDDVBZSA-N. The full InChI is InChI=1S/C43H64ClN9O14/c44-38-40(46)51-39(45)33(50-38)41(65)52-43(47)48-17-3-1-5-23-7-12-25(13-8-23)26-14-9-24(10-15-26)11-16-32(60)49-27(42(66)67)6-2-4-18-53(19-28(56)34(61)36(63)30(58)21-54)20-29(57)35(62)37(64)31(59)22-55/h7-10,12-15,27-31,34-37,54-59,61-64H,1-6,11,16-22H2,(H,49,60)(H,66,67)(H4,45,46,51)(H3,47,48,52,65)/t27-,28-,29-,30+,31+,34+,35+,36+,37+/m0/s1.

What are the key properties of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid?

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid has a molecular weight of 966.49 g/mol, XLogP of -3.13, 29 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid is sourced from PubChem (CID 169109825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).