N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide

C49H54N6O8 — CID 166611767

IUPACN-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1ccc2cccc(O)c2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2cccc(O)c2n1)C(C)C
InChIInChI=1S/C49H54N6O8/c1-5-29(4)41(55-47(61)35-25-23-33-19-13-21-39(57)43(33)51-35)49(63)53-37(27-31-16-10-7-11-17-31)45(59)44(58)36(26-30-14-8-6-9-15-30)52-48(62)40(28(2)3)54-46(60)34-24-22-32-18-12-20-38(56)42(32)50-34/h6-25,28-29,36-37,40-41,44-45,56-59H,5,26-27H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)/t29?,36-,37-,40-,41-,44+,45+/m0/s1
InChIKeyAVKXYMWDEOIPNS-MGVDWCOJSA-N
MW855.01 g/mol
LogP4.97
Rot. Bonds18

About N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide

N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide (PubChem CID 166611767) has the molecular formula C49H54N6O8 and a molecular weight of 855.01 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide
PubChem CID166611767
Molecular FormulaC49H54N6O8
Molecular Weight855.01 g/mol
Exact Mass854.40
IUPAC NameN-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide
SMILESCCC(C)[C@H](NC(=O)c1ccc2cccc(O)c2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2cccc(O)c2n1)C(C)C
InChIInChI=1S/C49H54N6O8/c1-5-29(4)41(55-47(61)35-25-23-33-19-13-21-39(57)43(33)51-35)49(63)53-37(27-31-16-10-7-11-17-31)45(59)44(58)36(26-30-14-8-6-9-15-30)52-48(62)40(28(2)3)54-46(60)34-24-22-32-18-12-20-38(56)42(32)50-34/h6-25,28-29,36-37,40-41,44-45,56-59H,5,26-27H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)/t29?,36-,37-,40-,41-,44+,45+/m0/s1
InChIKeyAVKXYMWDEOIPNS-MGVDWCOJSA-N
XLogP4.97
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.01
LogP ≤ 54.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide (CID 166611767) is N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide is CCC(C)[C@H](NC(=O)c1ccc2cccc(O)c2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2cccc(O)c2n1)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide?
The InChIKey is AVKXYMWDEOIPNS-MGVDWCOJSA-N. The full InChI is InChI=1S/C49H54N6O8/c1-5-29(4)41(55-47(61)35-25-23-33-19-13-21-39(57)43(33)51-35)49(63)53-37(27-31-16-10-7-11-17-31)45(59)44(58)36(26-30-14-8-6-9-15-30)52-48(62)40(28(2)3)54-46(60)34-24-22-32-18-12-20-38(56)42(32)50-34/h6-25,28-29,36-37,40-41,44-45,56-59H,5,26-27H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)/t29?,36-,37-,40-,41-,44+,45+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide?
N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide has a molecular weight of 855.01 g/mol, XLogP of 4.97, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[(8-hydroxyquinoline-2-carbonyl)amino]-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-8-hydroxyquinoline-2-carboxamide is sourced from PubChem (CID 166611767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).