4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C146H198N20O20 — CID 91540729

About 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 91540729) has the molecular formula C146H198N20O20 and a molecular weight of 2553.31 g/mol. Its IUPAC name is 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 91540729
• Molecular Formula: C146H198N20O20
• Molecular Weight: 2553.31 g/mol
• Exact Mass: 2551.51
• IUPAC Name: 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CCCCCCCCOCC(NC(=O)C1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCCCCCCCC)c4cccc(-c5cccc(C(COCc6ccc7ccccc7c6)NC(=O)C6CC(NC(=O)c7ccc(C(=O)NC8CC(C(=O)NC(COCc9ccc%10ccccc%10c9)c9ccccc9)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C8)cc7)CN6C(=O)C(NC(=O)C(C)NC)C(C)(C)C)c5)c4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C146H198N20O20/c1-23-25-27-29-31-43-71-183-87-115(99-49-35-33-36-50-99)155-135(175)119-77-111(81-163(119)139(179)123(143(7,8)9)159-127(167)91(3)147-19)151-131(171)101-63-67-103(68-64-101)133(173)153-113-79-121(165(83-113)141(181)125(145(13,14)15)161-129(169)93(5)149-21)137(177)157-117(88-184-72-44-32-30-28-26-24-2)109-57-45-55-107(75-109)108-56-46-58-110(76-108)118(90-186-86-96-60-62-98-48-40-42-54-106(98)74-96)158-138(178)122-80-114(84-166(122)142(182)126(146(16,17)18)162-130(170)94(6)150-22)154-134(174)104-69-65-102(66-70-104)132(172)152-112-78-120(164(82-112)140(180)124(144(10,11)12)160-128(168)92(4)148-20)136(176)156-116(100-51-37-34-38-52-100)89-185-85-95-59-61-97-47-39-41-53-105(97)73-95/h33-42,45-70,73-76,91-94,111-126,147-150H,23-32,43-44,71-72,77-90H2,1-22H3,(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,167)(H,160,168)(H,161,169)(H,162,170)
• InChIKey: GMNVCLIYHYILQS-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 515.48 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 63
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.31
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 91540729) is 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CCCCCCCCOCC(NC(=O)C1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)NC(COCCCCCCCC)c4cccc(-c5cccc(C(COCc6ccc7ccccc7c6)NC(=O)C6CC(NC(=O)c7ccc(C(=O)NC8CC(C(=O)NC(COCc9ccc%10ccccc%10c9)c9ccccc9)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C8)cc7)CN6C(=O)C(NC(=O)C(C)NC)C(C)(C)C)c5)c4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)cc2)CN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is GMNVCLIYHYILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H198N20O20/c1-23-25-27-29-31-43-71-183-87-115(99-49-35-33-36-50-99)155-135(175)119-77-111(81-163(119)139(179)123(143(7,8)9)159-127(167)91(3)147-19)151-131(171)101-63-67-103(68-64-101)133(173)153-113-79-121(165(83-113)141(181)125(145(13,14)15)161-129(169)93(5)149-21)137(177)157-117(88-184-72-44-32-30-28-26-24-2)109-57-45-55-107(75-109)108-56-46-58-110(76-108)118(90-186-86-96-60-62-98-48-40-42-54-106(98)74-96)158-138(178)122-80-114(84-166(122)142(182)126(146(16,17)18)162-130(170)94(6)150-22)154-134(174)104-69-65-102(66-70-104)132(172)152-112-78-120(164(82-112)140(180)124(144(10,11)12)160-128(168)92(4)148-20)136(176)156-116(100-51-37-34-38-52-100)89-185-85-95-59-61-97-47-39-41-53-105(97)73-95/h33-42,45-70,73-76,91-94,111-126,147-150H,23-32,43-44,71-72,77-90H2,1-22H3,(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,167)(H,160,168)(H,161,169)(H,162,170).

What are the key properties of 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 2553.31 g/mol, XLogP of 15.63, 63 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[1-[3-[3-[1-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carbonyl]amino]-2-(naphthalen-2-ylmethoxy)ethyl]phenyl]phenyl]-2-octoxyethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(2-octoxy-1-phenylethyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 91540729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).