2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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

C66H90N12O16 — CID 171479324

About 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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 171479324) has the molecular formula C66H90N12O16 and a molecular weight of 1307.51 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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: 171479324
• Molecular Formula: C66H90N12O16
• Molecular Weight: 1307.51 g/mol
• Exact Mass: 1306.66
• IUPAC Name: 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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)Cc4ccc(N6C(=O)C=CC6=O)cc4)C(C)C)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C66H90N12O16/c1-4-21-76(23-24-79)63(86)47-38-46-9-10-49(41-54(46)73-55(67)40-47)66(17-18-66)64(87)72-50-39-48-43-77(22-15-52(48)71-42-50)57(81)16-25-89-27-29-91-31-33-93-35-36-94-34-32-92-30-28-90-26-20-69-61(84)53(6-5-19-70-65(68)88)74-62(85)60(44(2)3)75-56(80)37-45-7-11-51(12-8-45)78-58(82)13-14-59(78)83/h7-14,38-39,41-42,44,53,60,79H,4-6,15-37,40,43H2,1-3H3,(H2,67,73)(H,69,84)(H,72,87)(H,74,85)(H,75,80)(H3,68,70,88)/t53-,60-/m0/s1
• InChIKey: SLOFSBLRZQTSNT-YVGDJQJLSA-N
• XLogP: 2.00
• TPSA: 376.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.51
LogP ≤ 5	2.00
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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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 171479324) is 2-amino-8-[1-[[6-[3-[2-[2-[2-[2-[2-[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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)Cc4ccc(N6C(=O)C=CC6=O)cc4)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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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 SLOFSBLRZQTSNT-YVGDJQJLSA-N. The full InChI is InChI=1S/C66H90N12O16/c1-4-21-76(23-24-79)63(86)47-38-46-9-10-49(41-54(46)73-55(67)40-47)66(17-18-66)64(87)72-50-39-48-43-77(22-15-52(48)71-42-50)57(81)16-25-89-27-29-91-31-33-93-35-36-94-34-32-92-30-28-90-26-20-69-61(84)53(6-5-19-70-65(68)88)74-62(85)60(44(2)3)75-56(80)37-45-7-11-51(12-8-45)78-58(82)13-14-59(78)83/h7-14,38-39,41-42,44,53,60,79H,4-6,15-37,40,43H2,1-3H3,(H2,67,73)(H,69,84)(H,72,87)(H,74,85)(H,75,80)(H3,68,70,88)/t53-,60-/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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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 1307.51 g/mol, XLogP of 2.00, 41 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-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-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 171479324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).