tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate

C44H73N5O14 — CID 169109948

IUPACtert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCCN)cc2)cc1)C(=O)NCCN(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/C44H73N5O14/c1-44(2,3)63-43(62)47-21-7-5-9-32(48-37(56)19-14-29-12-17-31(18-13-29)30-15-10-28(11-16-30)8-4-6-20-45)42(61)46-22-23-49(24-33(52)38(57)40(59)35(54)26-50)25-34(53)39(58)41(60)36(55)27-51/h10-13,15-18,32-36,38-41,50-55,57-60H,4-9,14,19-27,45H2,1-3H3,(H,46,61)(H,47,62)(H,48,56)/t32-,33-,34-,35+,36+,38+,39+,40+,41+/m0/s1
InChIKeyYLIONRYXZWHKKG-URTGUBQJSA-N
MW896.09 g/mol
LogP-1.96
Rot. Bonds30

About tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate (PubChem CID 169109948) has the molecular formula C44H73N5O14 and a molecular weight of 896.09 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate
PubChem CID169109948
Molecular FormulaC44H73N5O14
Molecular Weight896.09 g/mol
Exact Mass895.52
IUPAC Nametert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCCN)cc2)cc1)C(=O)NCCN(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/C44H73N5O14/c1-44(2,3)63-43(62)47-21-7-5-9-32(48-37(56)19-14-29-12-17-31(18-13-29)30-15-10-28(11-16-30)8-4-6-20-45)42(61)46-22-23-49(24-33(52)38(57)40(59)35(54)26-50)25-34(53)39(58)41(60)36(55)27-51/h10-13,15-18,32-36,38-41,50-55,57-60H,4-9,14,19-27,45H2,1-3H3,(H,46,61)(H,47,62)(H,48,56)/t32-,33-,34-,35+,36+,38+,39+,40+,41+/m0/s1
InChIKeyYLIONRYXZWHKKG-URTGUBQJSA-N
XLogP-1.96
TPSA328.09 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.09
LogP ≤ 5-1.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide
CID 170077904
tert-butyl N-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamate
CID 67367671
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 177101982
3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate
CID 169109847
methyl (2S)-2-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-6-[3-phenylpropyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexanoate
CID 169109743
methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
CID 169109723
tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 177101883
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate (CID 169109948) is tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCCN)cc2)cc1)C(=O)NCCN(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 tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate?
The InChIKey is YLIONRYXZWHKKG-URTGUBQJSA-N. The full InChI is InChI=1S/C44H73N5O14/c1-44(2,3)63-43(62)47-21-7-5-9-32(48-37(56)19-14-29-12-17-31(18-13-29)30-15-10-28(11-16-30)8-4-6-20-45)42(61)46-22-23-49(24-33(52)38(57)40(59)35(54)26-50)25-34(53)39(58)41(60)36(55)27-51/h10-13,15-18,32-36,38-41,50-55,57-60H,4-9,14,19-27,45H2,1-3H3,(H,46,61)(H,47,62)(H,48,56)/t32-,33-,34-,35+,36+,38+,39+,40+,41+/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate has a molecular weight of 896.09 g/mol, XLogP of -1.96, 30 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[3-[4-[4-(4-aminobutyl)phenyl]phenyl]propanoylamino]-6-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 169109948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).