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

C45H69ClN10O14 — CID 169109774

IUPAC(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(CCN(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)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C45H69ClN10O14/c46-40-42(49)53-41(48)35(52-40)43(68)54-45(50)51-18-4-2-5-25-7-12-27(13-8-25)28-14-9-26(10-15-28)11-16-34(63)56(29(44(69)70)6-1-3-17-47)20-19-55(21-30(59)36(64)38(66)32(61)23-57)22-31(60)37(65)39(67)33(62)24-58/h7-10,12-15,29-33,36-39,57-62,64-67H,1-6,11,16-24,47H2,(H,69,70)(H4,48,49,53)(H3,50,51,54,68)/t29-,30-,31-,32+,33+,36+,37+,38+,39+/m0/s1
InChIKeyPEFDVIIKRZTKKL-QEZXZBMRSA-N
MW1009.56 g/mol
LogP-3.45
Rot. Bonds31

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

(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid (PubChem CID 169109774) has the molecular formula C45H69ClN10O14 and a molecular weight of 1009.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid
PubChem CID169109774
Molecular FormulaC45H69ClN10O14
Molecular Weight1009.56 g/mol
Exact Mass1008.47
IUPAC Name(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(CCN(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)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C45H69ClN10O14/c46-40-42(49)53-41(48)35(52-40)43(68)54-45(50)51-18-4-2-5-25-7-12-27(13-8-25)28-14-9-26(10-15-28)11-16-34(63)56(29(44(69)70)6-1-3-17-47)20-19-55(21-30(59)36(64)38(66)32(61)23-57)22-31(60)37(65)39(67)33(62)24-58/h7-10,12-15,29-33,36-39,57-62,64-67H,1-6,11,16-24,47H2,(H,69,70)(H4,48,49,53)(H3,50,51,54,68)/t29-,30-,31-,32+,33+,36+,37+,38+,39+/m0/s1
InChIKeyPEFDVIIKRZTKKL-QEZXZBMRSA-N
XLogP-3.45
TPSA434.47 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.56
LogP ≤ 5-3.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid (CID 169109774) is (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(CCN(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)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid?
The InChIKey is PEFDVIIKRZTKKL-QEZXZBMRSA-N. The full InChI is InChI=1S/C45H69ClN10O14/c46-40-42(49)53-41(48)35(52-40)43(68)54-45(50)51-18-4-2-5-25-7-12-27(13-8-25)28-14-9-26(10-15-28)11-16-34(63)56(29(44(69)70)6-1-3-17-47)20-19-55(21-30(59)36(64)38(66)32(61)23-57)22-31(60)37(65)39(67)33(62)24-58/h7-10,12-15,29-33,36-39,57-62,64-67H,1-6,11,16-24,47H2,(H,69,70)(H4,48,49,53)(H3,50,51,54,68)/t29-,30-,31-,32+,33+,36+,37+,38+,39+/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid?
(2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid has a molecular weight of 1009.56 g/mol, XLogP of -3.45, 31 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]hexanoic acid is sourced from PubChem (CID 169109774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).