3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C40H62ClN9O12 — CID 121260758

IUPAC3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@@H](NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)c3ccccc23)nc1Cl
InChIInChI=1S/C40H62ClN9O12/c1-21-36(41)48-31(37(42)47-21)39(62)49-40(44)46-14-5-4-7-22-10-11-23(25-9-3-2-8-24(22)25)12-13-26(38(43)61)45-15-6-16-50(17-27(53)32(57)34(59)29(55)19-51)18-28(54)33(58)35(60)30(56)20-52/h2-3,8-11,26-30,32-35,45,51-60H,4-7,12-20H2,1H3,(H2,42,47)(H2,43,61)(H3,44,46,49,62)/t26-,27?,28?,29?,30?,32?,33?,34?,35?/m1/s1
InChIKeyZJENZOXFGRXFJS-SOCVTPJASA-N
MW896.44 g/mol
LogP-3.82
Rot. Bonds27

About 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 121260758) has the molecular formula C40H62ClN9O12 and a molecular weight of 896.44 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID121260758
Molecular FormulaC40H62ClN9O12
Molecular Weight896.44 g/mol
Exact Mass895.42
IUPAC Name3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@@H](NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)c3ccccc23)nc1Cl
InChIInChI=1S/C40H62ClN9O12/c1-21-36(41)48-31(37(42)47-21)39(62)49-40(44)46-14-5-4-7-22-10-11-23(25-9-3-2-8-24(22)25)12-13-26(38(43)61)45-15-6-16-50(17-27(53)32(57)34(59)29(55)19-51)18-28(54)33(58)35(60)30(56)20-52/h2-3,8-11,26-30,32-35,45,51-60H,4-7,12-20H2,1H3,(H2,42,47)(H2,43,61)(H3,44,46,49,62)/t26-,27?,28?,29?,30?,32?,33?,34?,35?/m1/s1
InChIKeyZJENZOXFGRXFJS-SOCVTPJASA-N
XLogP-3.82
TPSA379.94 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.44
LogP ≤ 5-3.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 121260758) is 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CC[C@@H](NCCCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)C(N)=O)c3ccccc23)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is ZJENZOXFGRXFJS-SOCVTPJASA-N. The full InChI is InChI=1S/C40H62ClN9O12/c1-21-36(41)48-31(37(42)47-21)39(62)49-40(44)46-14-5-4-7-22-10-11-23(25-9-3-2-8-24(22)25)12-13-26(38(43)61)45-15-6-16-50(17-27(53)32(57)34(59)29(55)19-51)18-28(54)33(58)35(60)30(56)20-52/h2-3,8-11,26-30,32-35,45,51-60H,4-7,12-20H2,1H3,(H2,42,47)(H2,43,61)(H3,44,46,49,62)/t26-,27?,28?,29?,30?,32?,33?,34?,35?/m1/s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 896.44 g/mol, XLogP of -3.82, 27 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 121260758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).