[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate (PubChem CID 160710125) has the molecular formula C76H98F2N10O17 and a molecular weight of 1461.67 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate
PubChem CID	160710125
Molecular Formula	C76H98F2N10O17
Molecular Weight	1461.67 g/mol
Exact Mass	1460.71
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate
SMILES	CCC[C@H]1O[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)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4C)-c4ccccc43)C(C)C)cc2)O1
InChI	InChI=1S/C76H98F2N10O17/c1-7-13-66-104-62-41-54-55-40-57(77)56-39-51(89)25-27-73(56,4)75(55,78)60(91)42-74(54,5)76(62,105-66)61(92)43-82-72(98)103-45-47-19-21-50(22-20-47)83-70(96)48(15-12-28-81-71(79)97)38-59(90)67(46(2)3)84-64(94)26-30-99-32-34-101-36-37-102-35-33-100-31-29-80-63(93)23-24-65(95)88-44-49-14-8-9-16-52(49)69-68(85-86-87(69)6)53-17-10-11-18-58(53)88/h8-11,14,16-22,25,27,39,46,48,54-55,57,60,62,66-67,91H,7,12-13,15,23-24,26,28-38,40-45H2,1-6H3,(H,80,93)(H,82,98)(H,83,96)(H,84,94)(H3,79,81,97)/t48-,54+,55+,57+,60+,62-,66+,67+,73+,74+,75+,76-/m1/s1
InChIKey	DNKOYVDGPTYBPY-ISWCJFCRSA-N
XLogP	7.16
TPSA	358.59 Å²
H-Bond Donors	7
H-Bond Acceptors	20
Rotatable Bonds	36
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.67
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate (CID 160710125) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate is CCC[C@H]1O[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)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4C)-c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate?

The InChIKey is DNKOYVDGPTYBPY-ISWCJFCRSA-N. The full InChI is InChI=1S/C76H98F2N10O17/c1-7-13-66-104-62-41-54-55-40-57(77)56-39-51(89)25-27-73(56,4)75(55,78)60(91)42-74(54,5)76(62,105-66)61(92)43-82-72(98)103-45-47-19-21-50(22-20-47)83-70(96)48(15-12-28-81-71(79)97)38-59(90)67(46(2)3)84-64(94)26-30-99-32-34-101-36-37-102-35-33-100-31-29-80-63(93)23-24-65(95)88-44-49-14-8-9-16-52(49)69-68(85-86-87(69)6)53-17-10-11-18-58(53)88/h8-11,14,16-22,25,27,39,46,48,54-55,57,60,62,66-67,91H,7,12-13,15,23-24,26,28-38,40-45H2,1-6H3,(H,80,93)(H,82,98)(H,83,96)(H,84,94)(H3,79,81,97)/t48-,54+,55+,57+,60+,62-,66+,67+,73+,74+,75+,76-/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(3-methyl-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]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[(1S,2S,4R,6S,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]carbamate is sourced from PubChem (CID 160710125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).