3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C38H63ClN10O12 — CID 90216780

IUPAC3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2c1CCCC2)NCCCN(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
InChIInChI=1S/C38H63ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-11-4-3-6-19-9-10-20(22-8-2-1-7-21(19)22)14-23(36(42)60)44-12-5-13-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h9-10,23-27,29-32,44,50-59H,1-8,11-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
InChIKeyZHTJDIQCLCRXGZ-YYRKEJDHSA-N
MW887.43 g/mol
LogP-5.21
Rot. Bonds26

About 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90216780) has the molecular formula C38H63ClN10O12 and a molecular weight of 887.43 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90216780
Molecular FormulaC38H63ClN10O12
Molecular Weight887.43 g/mol
Exact Mass886.43
IUPAC Name3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2c1CCCC2)NCCCN(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
InChIInChI=1S/C38H63ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-11-4-3-6-19-9-10-20(22-8-2-1-7-21(19)22)14-23(36(42)60)44-12-5-13-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h9-10,23-27,29-32,44,50-59H,1-8,11-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
InChIKeyZHTJDIQCLCRXGZ-YYRKEJDHSA-N
XLogP-5.21
TPSA405.96 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.43
LogP ≤ 5-5.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

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 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90216780) is 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)[C@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2c1CCCC2)NCCCN(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.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is ZHTJDIQCLCRXGZ-YYRKEJDHSA-N. The full InChI is InChI=1S/C38H63ClN10O12/c39-33-35(41)47-34(40)28(46-33)37(61)48-38(43)45-11-4-3-6-19-9-10-20(22-8-2-1-7-21(19)22)14-23(36(42)60)44-12-5-13-49(15-24(52)29(56)31(58)26(54)17-50)16-25(53)30(57)32(59)27(55)18-51/h9-10,23-27,29-32,44,50-59H,1-8,11-18H2,(H2,42,60)(H4,40,41,47)(H3,43,45,48,61)/t23-,24-,25-,26+,27+,29+,30+,31+,32+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 887.43 g/mol, XLogP of -5.21, 26 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90216780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).