[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate — IUPAC name, SMILES, InChIKey & properties

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-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate (PubChem CID 157397695) has the molecular formula C90H119F2N11O21 and a molecular weight of 1728.99 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate
PubChem CID	157397695
Molecular Formula	C90H119F2N11O21
Molecular Weight	1728.99 g/mol
Exact Mass	1727.86
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate
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)COc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5-c5nnn(CCOCCOCCOCCNC)c5-c5ccccc54)C(C)C)cc3)cc2)O1
InChI	InChI=1S/C90H119F2N11O21/c1-7-13-80-123-76-53-68-69-52-71(91)70-51-64(104)29-31-87(70,4)89(69,92)74(106)54-88(68,5)90(76,124-80)75(107)57-121-65-25-23-63(24-26-65)98-86(113)122-56-59-19-21-62(22-20-59)97-84(111)60(15-12-32-96-85(93)112)50-73(105)81(58(2)3)99-78(109)30-36-114-40-44-118-48-49-120-46-42-116-38-34-95-77(108)27-28-79(110)102-55-61-14-8-9-16-66(61)82-83(67-17-10-11-18-72(67)102)103(101-100-82)35-39-117-43-47-119-45-41-115-37-33-94-6/h8-11,14,16-26,29,31,51,58,60,68-69,71,74,76,80-81,94,106H,7,12-13,15,27-28,30,32-50,52-57H2,1-6H3,(H,95,108)(H,97,111)(H,98,113)(H,99,109)(H3,93,96,112)/t60-,68+,69+,71+,74+,76-,80?,81+,87+,88+,89+,90-/m1/s1
InChIKey	BMTRCPTUNYNIMN-YBSZPJDMSA-N
XLogP	8.79
TPSA	407.54 Å²
H-Bond Donors	8
H-Bond Acceptors	25
Rotatable Bonds	50
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.99
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]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-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate (CID 157397695) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate 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)COc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5-c5nnn(CCOCCOCCOCCNC)c5-c5ccccc54)C(C)C)cc3)cc2)O1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate?

The InChIKey is BMTRCPTUNYNIMN-YBSZPJDMSA-N. The full InChI is InChI=1S/C90H119F2N11O21/c1-7-13-80-123-76-53-68-69-52-71(91)70-51-64(104)29-31-87(70,4)89(69,92)74(106)54-88(68,5)90(76,124-80)75(107)57-121-65-25-23-63(24-26-65)98-86(113)122-56-59-19-21-62(22-20-59)97-84(111)60(15-12-32-96-85(93)112)50-73(105)81(58(2)3)99-78(109)30-36-114-40-44-118-48-49-120-46-42-116-38-34-95-77(108)27-28-79(110)102-55-61-14-8-9-16-66(61)82-83(67-17-10-11-18-72(67)102)103(101-100-82)35-39-117-43-47-119-45-41-115-37-33-94-6/h8-11,14,16-26,29,31,51,58,60,68-69,71,74,76,80-81,94,106H,7,12-13,15,27-28,30,32-50,52-57H2,1-6H3,(H,95,108)(H,97,111)(H,98,113)(H,99,109)(H3,93,96,112)/t60-,68+,69+,71+,74+,76-,80?,81+,87+,88+,89+,90-/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]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-[5-[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),3,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[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-oxoethoxy]phenyl]carbamate is sourced from PubChem (CID 157397695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).