(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide

C79H114F2N10O18 — CID 157250733

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide (PubChem CID 157250733) has the molecular formula C79H114F2N10O18 and a molecular weight of 1529.83 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide
• PubChem CID: 157250733
• Molecular Formula: C79H114F2N10O18
• Molecular Weight: 1529.83 g/mol
• Exact Mass: 1528.83
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCCOCCCOCCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCNC)-c3ccccc32)C(C)C)O1
• InChI: InChI=1S/C79H114F2N10O18/c1-7-16-70-108-66-48-58-59-47-61(80)60-46-55(92)24-26-76(60,4)78(59,81)64(94)49-77(58,5)79(66,109-70)65(95)50-86-74(99)53(18-12-27-85-75(82)100)45-63(93)71(52(2)3)87-68(97)25-37-103-35-14-33-101-31-13-32-102-34-15-36-104-39-29-84-67(96)22-23-69(98)90-51-54-17-8-9-19-56(54)73-72(57-20-10-11-21-62(57)90)88-89-91(73)30-40-106-42-44-107-43-41-105-38-28-83-6/h8-11,17,19-21,24,26,46,52-53,58-59,61,64,66,70-71,83,94H,7,12-16,18,22-23,25,27-45,47-51H2,1-6H3,(H,84,96)(H,86,99)(H,87,97)(H3,82,85,100)/t53-,58+,59+,61+,64+,66-,70?,71+,76+,77+,78+,79-/m1/s1
• InChIKey: PBSZEBOTUYYAGR-JKRKPOPUSA-N
• XLogP: 6.31
• TPSA: 359.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.83
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide (CID 157250733) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCCOCCCOCCCOCCNC(=O)CCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCNC)-c3ccccc32)C(C)C)O1.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide?

The InChIKey is PBSZEBOTUYYAGR-JKRKPOPUSA-N. The full InChI is InChI=1S/C79H114F2N10O18/c1-7-16-70-108-66-48-58-59-47-61(80)60-46-55(92)24-26-76(60,4)78(59,81)64(94)49-77(58,5)79(66,109-70)65(95)50-86-74(99)53(18-12-27-85-75(82)100)45-63(93)71(52(2)3)87-68(97)25-37-103-35-14-33-101-31-13-32-102-34-15-36-104-39-29-84-67(96)22-23-69(98)90-51-54-17-8-9-19-56(54)73-72(57-20-10-11-21-62(57)90)88-89-91(73)30-40-106-42-44-107-43-41-105-38-28-83-6/h8-11,17,19-21,24,26,46,52-53,58-59,61,64,66,70-71,83,94H,7,12-16,18,22-23,25,27-45,47-51H2,1-6H3,(H,84,96)(H,86,99)(H,87,97)(H3,82,85,100)/t53-,58+,59+,61+,64+,66-,70?,71+,76+,77+,78+,79-/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide has a molecular weight of 1529.83 g/mol, XLogP of 6.31, 48 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-6-methyl-5-[3-[3-[3-[3-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]propoxy]propoxy]propoxy]propanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 157250733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).