3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C43H64ClN13O12 — CID 170070515

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CCCCN(CC(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)c3nn[nH]n3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C43H64ClN13O12/c44-38-40(46)51-39(45)33(50-38)42(69)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(64)49-27(41-53-55-56-54-41)6-2-4-18-57(19-28(60)34(65)36(67)30(62)21-58)20-29(61)35(66)37(68)31(63)22-59/h7-10,12-15,27-31,34-37,58-63,65-68H,1-6,11,16-22H2,(H,49,64)(H4,45,46,51)(H3,47,48,52,69)(H,53,54,55,56)/t27-,28+,29?,30-,31-,34-,35-,36-,37-/m1/s1
InChIKeyGVZOOGVQWPHWKT-XUMWSRASSA-N
MW990.52 g/mol
LogP-3.32
Rot. Bonds29

About 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 170070515) has the molecular formula C43H64ClN13O12 and a molecular weight of 990.52 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID170070515
Molecular FormulaC43H64ClN13O12
Molecular Weight990.52 g/mol
Exact Mass989.45
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CCCCN(CC(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)c3nn[nH]n3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C43H64ClN13O12/c44-38-40(46)51-39(45)33(50-38)42(69)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(64)49-27(41-53-55-56-54-41)6-2-4-18-57(19-28(60)34(65)36(67)30(62)21-58)20-29(61)35(66)37(68)31(63)22-59/h7-10,12-15,27-31,34-37,58-63,65-68H,1-6,11,16-22H2,(H,49,64)(H4,45,46,51)(H3,47,48,52,69)(H,53,54,55,56)/t27-,28+,29?,30-,31-,34-,35-,36-,37-/m1/s1
InChIKeyGVZOOGVQWPHWKT-XUMWSRASSA-N
XLogP-3.32
TPSA434.40 Ų
H-Bond Donors16
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.52
LogP ≤ 5-3.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1021

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-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]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-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 170070515) is 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)N[C@H](CCCCN(CC(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)c3nn[nH]n3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is GVZOOGVQWPHWKT-XUMWSRASSA-N. The full InChI is InChI=1S/C43H64ClN13O12/c44-38-40(46)51-39(45)33(50-38)42(69)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(64)49-27(41-53-55-56-54-41)6-2-4-18-57(19-28(60)34(65)36(67)30(62)21-58)20-29(61)35(66)37(68)31(63)22-59/h7-10,12-15,27-31,34-37,58-63,65-68H,1-6,11,16-22H2,(H,49,64)(H4,45,46,51)(H3,47,48,52,69)(H,53,54,55,56)/t27-,28+,29?,30-,31-,34-,35-,36-,37-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 990.52 g/mol, XLogP of -3.32, 29 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[3-[[(1R)-5-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-(2H-tetrazol-5-yl)pentyl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 170070515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).