2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C74H100N14O16S2 — CID 171479299

IUPAC2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C(Sc6ccccn6)=C(Sc6ccccn6)C4=O)C(C)C)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C74H100N14O16S2/c1-4-27-86(30-31-89)69(94)52-44-51-17-18-54(47-58(51)83-59(75)46-52)74(21-22-74)72(97)82-55-45-53-49-87(29-19-56(53)81-48-55)63(91)20-32-99-34-36-101-38-40-103-42-43-104-41-39-102-37-35-100-33-26-79-67(92)57(13-12-25-80-73(76)98)84-68(93)64(50(2)3)85-60(90)14-6-5-11-28-88-70(95)65(105-61-15-7-9-23-77-61)66(71(88)96)106-62-16-8-10-24-78-62/h7-10,15-18,23-24,44-45,47-48,50,57,64,89H,4-6,11-14,19-22,25-43,46,49H2,1-3H3,(H2,75,83)(H,79,92)(H,82,97)(H,84,93)(H,85,90)(H3,76,80,98)/t57-,64-/m0/s1
InChIKeyQEXRMXKUCRRIBT-GTUQFDHLSA-N
MW1505.83 g/mol
LogP4.84
Rot. Bonds48

About 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171479299) has the molecular formula C74H100N14O16S2 and a molecular weight of 1505.83 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID171479299
Molecular FormulaC74H100N14O16S2
Molecular Weight1505.83 g/mol
Exact Mass1504.69
IUPAC Name2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C(Sc6ccccn6)=C(Sc6ccccn6)C4=O)C(C)C)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C74H100N14O16S2/c1-4-27-86(30-31-89)69(94)52-44-51-17-18-54(47-58(51)83-59(75)46-52)74(21-22-74)72(97)82-55-45-53-49-87(29-19-56(53)81-48-55)63(91)20-32-99-34-36-101-38-40-103-42-43-104-41-39-102-37-35-100-33-26-79-67(92)57(13-12-25-80-73(76)98)84-68(93)64(50(2)3)85-60(90)14-6-5-11-28-88-70(95)65(105-61-15-7-9-23-77-61)66(71(88)96)106-62-16-8-10-24-78-62/h7-10,15-18,23-24,44-45,47-48,50,57,64,89H,4-6,11-14,19-22,25-43,46,49H2,1-3H3,(H2,75,83)(H,79,92)(H,82,97)(H,84,93)(H,85,90)(H3,76,80,98)/t57-,64-/m0/s1
InChIKeyQEXRMXKUCRRIBT-GTUQFDHLSA-N
XLogP4.84
TPSA402.18 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds48
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.83
LogP ≤ 54.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171479299) is 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C(Sc6ccccn6)=C(Sc6ccccn6)C4=O)C(C)C)CC5)CC3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is QEXRMXKUCRRIBT-GTUQFDHLSA-N. The full InChI is InChI=1S/C74H100N14O16S2/c1-4-27-86(30-31-89)69(94)52-44-51-17-18-54(47-58(51)83-59(75)46-52)74(21-22-74)72(97)82-55-45-53-49-87(29-19-56(53)81-48-55)63(91)20-32-99-34-36-101-38-40-103-42-43-104-41-39-102-37-35-100-33-26-79-67(92)57(13-12-25-80-73(76)98)84-68(93)64(50(2)3)85-60(90)14-6-5-11-28-88-70(95)65(105-61-15-7-9-23-77-61)66(71(88)96)106-62-16-8-10-24-78-62/h7-10,15-18,23-24,44-45,47-48,50,57,64,89H,4-6,11-14,19-22,25-43,46,49H2,1-3H3,(H2,75,83)(H,79,92)(H,82,97)(H,84,93)(H,85,90)(H3,76,80,98)/t57-,64-/m0/s1.
What are the key properties of 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 1505.83 g/mol, XLogP of 4.84, 48 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171479299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).