tert-butyl 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

C48H75ClN10O14 — CID 169109679

IUPACtert-butyl 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
SMILESCC(C)(C)OC(=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/C48H75ClN10O14/c1-48(2,3)73-47(72)55-31(11-5-7-22-59(23-32(62)37(66)39(68)34(64)25-60)24-33(63)38(67)40(69)35(65)26-61)44(70)53-21-8-10-28-14-18-30(19-15-28)29-16-12-27(13-17-29)9-4-6-20-54-46(52)58-45(71)36-42(50)57-43(51)41(49)56-36/h12-19,31-35,37-40,60-69H,4-11,20-26H2,1-3H3,(H,53,70)(H,55,72)(H4,50,51,57)(H3,52,54,58,71)/t31-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1
InChIKeyCODSTSQMMGMTJD-LOMMZOLRSA-N
MW1051.64 g/mol
LogP-1.68
Rot. Bonds30

About tert-butyl 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

tert-butyl 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 169109679) has the molecular formula C48H75ClN10O14 and a molecular weight of 1051.64 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID169109679
Molecular FormulaC48H75ClN10O14
Molecular Weight1051.64 g/mol
Exact Mass1050.52
IUPAC Nametert-butyl 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
SMILESCC(C)(C)OC(=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/C48H75ClN10O14/c1-48(2,3)73-47(72)55-31(11-5-7-22-59(23-32(62)37(66)39(68)34(64)25-60)24-33(63)38(67)40(69)35(65)26-61)44(70)53-21-8-10-28-14-18-30(19-15-28)29-16-12-27(13-17-29)9-4-6-20-54-46(52)58-45(71)36-42(50)57-43(51)41(49)56-36/h12-19,31-35,37-40,60-69H,4-11,20-26H2,1-3H3,(H,53,70)(H,55,72)(H4,50,51,57)(H3,52,54,58,71)/t31-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1
InChIKeyCODSTSQMMGMTJD-LOMMZOLRSA-N
XLogP-1.68
TPSA418.27 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.64
LogP ≤ 5-1.68
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 tert-butyl 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 tert-butyl 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 tert-butyl 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 169109679) is tert-butyl 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 tert-butyl 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 tert-butyl 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 CC(C)(C)OC(=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 tert-butyl 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 CODSTSQMMGMTJD-LOMMZOLRSA-N. The full InChI is InChI=1S/C48H75ClN10O14/c1-48(2,3)73-47(72)55-31(11-5-7-22-59(23-32(62)37(66)39(68)34(64)25-60)24-33(63)38(67)40(69)35(65)26-61)44(70)53-21-8-10-28-14-18-30(19-15-28)29-16-12-27(13-17-29)9-4-6-20-54-46(52)58-45(71)36-42(50)57-43(51)41(49)56-36/h12-19,31-35,37-40,60-69H,4-11,20-26H2,1-3H3,(H,53,70)(H,55,72)(H4,50,51,57)(H3,52,54,58,71)/t31-,32-,33-,34+,35+,37+,38+,39+,40+/m0/s1.
What are the key properties of tert-butyl 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?
tert-butyl 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 1051.64 g/mol, XLogP of -1.68, 30 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 169109679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).