(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

C62H81N9O13 — CID 165037986

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 165037986) has the molecular formula C62H81N9O13 and a molecular weight of 1160.38 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
• PubChem CID: 165037986
• Molecular Formula: C62H81N9O13
• Molecular Weight: 1160.38 g/mol
• Exact Mass: 1159.60
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
• SMILES: CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC2CCCN2CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
• InChI: InChI=1S/C62H81N9O13/c1-44(2)59(69-56(73)21-29-78-32-34-80-36-37-81-35-33-79-30-26-71-57(74)18-19-58(71)75)54(72)41-48(10-6-22-64-61(63)77)60(76)66-50-14-12-45(13-15-50)39-52-11-7-24-70(52)25-31-84-55-17-16-51-40-49(55)43-83-28-4-3-27-82-42-46-8-5-9-47(38-46)53-20-23-65-62(67-51)68-53/h3-5,8-9,12-20,23,38,40,44,48,52,59H,6-7,10-11,21-22,24-37,39,41-43H2,1-2H3,(H,66,76)(H,69,73)(H3,63,64,77)(H,65,67,68)/b4-3+/t48-,52?,59?/m1/s1
• InChIKey: NRKAICGAYQISDL-CGCFDAJMSA-N
• XLogP: 6.06
• TPSA: 273.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.38
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (CID 165037986) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CC2CCCN2CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

The InChIKey is NRKAICGAYQISDL-CGCFDAJMSA-N. The full InChI is InChI=1S/C62H81N9O13/c1-44(2)59(69-56(73)21-29-78-32-34-80-36-37-81-35-33-79-30-26-71-57(74)18-19-58(71)75)54(72)41-48(10-6-22-64-61(63)77)60(76)66-50-14-12-45(13-15-50)39-52-11-7-24-70(52)25-31-84-55-17-16-51-40-49(55)43-83-28-4-3-27-82-42-46-8-5-9-47(38-46)53-20-23-65-62(67-51)68-53/h3-5,8-9,12-20,23,38,40,44,48,52,59H,6-7,10-11,21-22,24-37,39,41-43H2,1-2H3,(H,66,76)(H,69,73)(H3,63,64,77)(H,65,67,68)/b4-3+/t48-,52?,59?/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 1160.38 g/mol, XLogP of 6.06, 32 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 165037986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).