(2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide

C65H104N8O14 — CID 158564495

About (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide

(2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide (PubChem CID 158564495) has the molecular formula C65H104N8O14 and a molecular weight of 1221.59 g/mol. Its IUPAC name is (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide
• PubChem CID: 158564495
• Molecular Formula: C65H104N8O14
• Molecular Weight: 1221.59 g/mol
• Exact Mass: 1220.77
• IUPAC Name: (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CO)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(=O)CCOCCN2C(=O)CC(C)C2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C)C(C)C
• InChI: InChI=1S/C65H104N8O14/c1-13-40(6)59(71(10)64(83)49(38(2)3)35-53(77)60-45-20-23-48(33-45)70(60)9)54(85-11)36-57(80)72-26-15-17-50(72)61(86-12)42(8)51(75)32-44(37-74)31-43-18-21-47(22-19-43)68-62(81)46(16-14-25-67-65(66)84)34-52(76)58(39(4)5)69-55(78)24-28-87-29-27-73-56(79)30-41(7)63(73)82/h18-19,21-22,38-42,44-46,48-50,54,58-61,74H,13-17,20,23-37H2,1-12H3,(H,68,81)(H,69,78)(H3,66,67,84)/t40-,41?,42-,44+,45-,46+,48-,49-,50-,54+,58?,59-,60-,61+/m0/s1
• InChIKey: TZLWDWOMMUFJEY-VHISZGPLSA-N
• XLogP: 5.34
• TPSA: 293.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide (CID 158564495) is (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CO)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(=O)CCOCCN2C(=O)CC(C)C2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C)C(C)C.

What is the InChIKey of (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide?

The InChIKey is TZLWDWOMMUFJEY-VHISZGPLSA-N. The full InChI is InChI=1S/C65H104N8O14/c1-13-40(6)59(71(10)64(83)49(38(2)3)35-53(77)60-45-20-23-48(33-45)70(60)9)54(85-11)36-57(80)72-26-15-17-50(72)61(86-12)42(8)51(75)32-44(37-74)31-43-18-21-47(22-19-43)68-62(81)46(16-14-25-67-65(66)84)34-52(76)58(39(4)5)69-55(78)24-28-87-29-27-73-56(79)30-41(7)63(73)82/h18-19,21-22,38-42,44-46,48-50,54,58-61,74H,13-17,20,23-37H2,1-12H3,(H,68,81)(H,69,78)(H3,66,67,84)/t40-,41?,42-,44+,45-,46+,48-,49-,50-,54+,58?,59-,60-,61+/m0/s1.

What are the key properties of (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide?

(2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide has a molecular weight of 1221.59 g/mol, XLogP of 5.34, 38 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(carbamoylamino)propyl]-N-[4-[(2R,5R,6R)-2-(hydroxymethyl)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1S,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexyl]phenyl]-6-methyl-5-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 158564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).