hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate

C50H79ClN10O14 — CID 169109670

IUPAChexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCOC(=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)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C50H79ClN10O14/c1-2-3-4-9-25-75-50(74)57-34(13-6-8-24-61(26-35(64)40(68)42(70)37(66)28-62)27-36(65)41(69)43(71)38(67)29-63)47(72)55-23-10-12-31-16-20-33(21-17-31)32-18-14-30(15-19-32)11-5-7-22-56-49(54)60-48(73)39-45(52)59-46(53)44(51)58-39/h14-21,34-38,40-43,62-71H,2-13,22-29H2,1H3,(H,55,72)(H,57,74)(H4,52,53,59)(H3,54,56,60,73)/t34-,35-,36-,37+,38+,40+,41+,42+,43+/m0/s1
InChIKeyBKNXJQNSIOAPRE-CESCVXAMSA-N
MW1079.69 g/mol
LogP-0.90
Rot. Bonds35

About hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate

hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 169109670) has the molecular formula C50H79ClN10O14 and a molecular weight of 1079.69 g/mol. Its IUPAC name is hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID169109670
Molecular FormulaC50H79ClN10O14
Molecular Weight1079.69 g/mol
Exact Mass1078.55
IUPAC Namehexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCOC(=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)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C50H79ClN10O14/c1-2-3-4-9-25-75-50(74)57-34(13-6-8-24-61(26-35(64)40(68)42(70)37(66)28-62)27-36(65)41(69)43(71)38(67)29-63)47(72)55-23-10-12-31-16-20-33(21-17-31)32-18-14-30(15-19-32)11-5-7-22-56-49(54)60-48(73)39-45(52)59-46(53)44(51)58-39/h14-21,34-38,40-43,62-71H,2-13,22-29H2,1H3,(H,55,72)(H,57,74)(H4,52,53,59)(H3,54,56,60,73)/t34-,35-,36-,37+,38+,40+,41+,42+,43+/m0/s1
InChIKeyBKNXJQNSIOAPRE-CESCVXAMSA-N
XLogP-0.90
TPSA418.27 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.69
LogP ≤ 5-0.90
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 hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate (CID 169109670) is hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate is CCCCCCOC(=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)NCCCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is BKNXJQNSIOAPRE-CESCVXAMSA-N. The full InChI is InChI=1S/C50H79ClN10O14/c1-2-3-4-9-25-75-50(74)57-34(13-6-8-24-61(26-35(64)40(68)42(70)37(66)28-62)27-36(65)41(69)43(71)38(67)29-63)47(72)55-23-10-12-31-16-20-33(21-17-31)32-18-14-30(15-19-32)11-5-7-22-56-49(54)60-48(73)39-45(52)59-46(53)44(51)58-39/h14-21,34-38,40-43,62-71H,2-13,22-29H2,1H3,(H,55,72)(H,57,74)(H4,52,53,59)(H3,54,56,60,73)/t34-,35-,36-,37+,38+,40+,41+,42+,43+/m0/s1.
What are the key properties of hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate?
hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 1079.69 g/mol, XLogP of -0.90, 35 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(2S)-1-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 169109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).