[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C55H69FN12O10 — CID 138492229

IUPAC[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2cc(F)c(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C55H69FN12O10/c1-5-21-66(22-6-2)53(75)36-25-35-27-41(56)40(29-44(35)63-45(57)28-36)50(72)62-39-26-37-31-67(24-19-42(37)60-30-39)55(77)78-32-34-13-15-38(16-14-34)61-51(73)43(11-10-20-59-54(58)76)64-52(74)49(33(3)4)65-46(69)12-8-7-9-23-68-47(70)17-18-48(68)71/h13-18,25-27,29-30,33,43,49H,5-12,19-24,28,31-32H2,1-4H3,(H2,57,63)(H,61,73)(H,62,72)(H,64,74)(H,65,69)(H3,58,59,76)/t43?,49-/m0/s1
InChIKeyYATGOXZJZOTRGO-IYXDIJEESA-N
MW1077.23 g/mol
LogP5.09
Rot. Bonds25

About [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 138492229) has the molecular formula C55H69FN12O10 and a molecular weight of 1077.23 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID138492229
Molecular FormulaC55H69FN12O10
Molecular Weight1077.23 g/mol
Exact Mass1076.52
IUPAC Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2cc(F)c(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C55H69FN12O10/c1-5-21-66(22-6-2)53(75)36-25-35-27-41(56)40(29-44(35)63-45(57)28-36)50(72)62-39-26-37-31-67(24-19-42(37)60-30-39)55(77)78-32-34-13-15-38(16-14-34)61-51(73)43(11-10-20-59-54(58)76)64-52(74)49(33(3)4)65-46(69)12-8-7-9-23-68-47(70)17-18-48(68)71/h13-18,25-27,29-30,33,43,49H,5-12,19-24,28,31-32H2,1-4H3,(H2,57,63)(H,61,73)(H,62,72)(H,64,74)(H,65,69)(H3,58,59,76)/t43?,49-/m0/s1
InChIKeyYATGOXZJZOTRGO-IYXDIJEESA-N
XLogP5.09
TPSA310.02 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 55.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 138492229) is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CCCN(CCC)C(=O)C1=Cc2cc(F)c(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc3)CC4)cc2N=C(N)C1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is YATGOXZJZOTRGO-IYXDIJEESA-N. The full InChI is InChI=1S/C55H69FN12O10/c1-5-21-66(22-6-2)53(75)36-25-35-27-41(56)40(29-44(35)63-45(57)28-36)50(72)62-39-26-37-31-67(24-19-42(37)60-30-39)55(77)78-32-34-13-15-38(16-14-34)61-51(73)43(11-10-20-59-54(58)76)64-52(74)49(33(3)4)65-46(69)12-8-7-9-23-68-47(70)17-18-48(68)71/h13-18,25-27,29-30,33,43,49H,5-12,19-24,28,31-32H2,1-4H3,(H2,57,63)(H,61,73)(H,62,72)(H,64,74)(H,65,69)(H3,58,59,76)/t43?,49-/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 1077.23 g/mol, XLogP of 5.09, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-7-fluoro-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 138492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).