2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-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

C64H94N12O16 — CID 171479244

About 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-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-dioxopyrrol-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 171479244) has the molecular formula C64H94N12O16 and a molecular weight of 1287.52 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-dioxopyrrol-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 Name: 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-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: 171479244
• Molecular Formula: C64H94N12O16
• Molecular Weight: 1287.52 g/mol
• Exact Mass: 1286.69
• IUPAC Name: 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-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
• SMILES: 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=CC4=O)C(C)C)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C64H94N12O16/c1-4-21-74(24-25-77)61(84)46-38-45-11-12-48(41-52(45)71-53(65)40-46)64(17-18-64)62(85)70-49-39-47-43-75(23-15-50(47)69-42-49)55(79)16-26-87-28-30-89-32-34-91-36-37-92-35-33-90-31-29-88-27-20-67-59(82)51(9-8-19-68-63(66)86)72-60(83)58(44(2)3)73-54(78)10-6-5-7-22-76-56(80)13-14-57(76)81/h11-14,38-39,41-42,44,51,58,77H,4-10,15-37,40,43H2,1-3H3,(H2,65,71)(H,67,82)(H,70,85)(H,72,83)(H,73,78)(H3,66,68,86)/t51-,58-/m0/s1
• InChIKey: ZJIBVCLXEDKGNF-WXUOUMDXSA-N
• XLogP: 1.81
• TPSA: 376.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.52
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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-dioxopyrrol-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-dioxopyrrol-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 171479244) is 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-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-dioxopyrrol-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-dioxopyrrol-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=CC4=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-dioxopyrrol-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 ZJIBVCLXEDKGNF-WXUOUMDXSA-N. The full InChI is InChI=1S/C64H94N12O16/c1-4-21-74(24-25-77)61(84)46-38-45-11-12-48(41-52(45)71-53(65)40-46)64(17-18-64)62(85)70-49-39-47-43-75(23-15-50(47)69-42-49)55(79)16-26-87-28-30-89-32-34-91-36-37-92-35-33-90-31-29-88-27-20-67-59(82)51(9-8-19-68-63(66)86)72-60(83)58(44(2)3)73-54(78)10-6-5-7-22-76-56(80)13-14-57(76)81/h11-14,38-39,41-42,44,51,58,77H,4-10,15-37,40,43H2,1-3H3,(H2,65,71)(H,67,82)(H,70,85)(H,72,83)(H,73,78)(H3,66,68,86)/t51-,58-/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-dioxopyrrol-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-dioxopyrrol-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 1287.52 g/mol, XLogP of 1.81, 44 rotatable bonds, 8 hydrogen bond donors, and 19 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-dioxopyrrol-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 171479244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).