2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H93F2N13O14S — CID 170130914

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=Nc1ccc(OCCCN2CCN(C(=O)[C@H](C)CN3C(=O)CC(SC[C@H](CCCCNC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3=O)CC2)cc1/C(=C\C)C(=O)NCC(=O)N1CC(F)(F)C[C@@H]1C#N
InChIInChI=1S/C66H93F2N13O14S/c1-5-52(63(92)72-38-59(85)81-45-66(67,68)36-50(81)37-69)53-34-51(17-18-54(53)70-4)95-33-9-20-74-29-31-79(32-30-74)64(93)47(3)39-80-58(84)35-55(65(80)94)96-44-49(11-6-7-19-71-56(82)12-8-10-48-15-13-46(2)14-16-48)73-57(83)40-75-21-23-76(41-60(86)87)25-27-78(43-62(90)91)28-26-77(24-22-75)42-61(88)89/h5,13-18,34,47,49-50,55H,4,6-12,19-33,35-36,38-45H2,1-3H3,(H,71,82)(H,72,92)(H,73,83)(H,86,87)(H,88,89)(H,90,91)/b52-5+/t47-,49+,50-,55?/m1/s1
InChIKeyHMVRAXCLPMPUTG-CEHGGQQWSA-N
MW1362.61 g/mol
LogP2.29
Rot. Bonds34

About 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170130914) has the molecular formula C66H93F2N13O14S and a molecular weight of 1362.61 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170130914
Molecular FormulaC66H93F2N13O14S
Molecular Weight1362.61 g/mol
Exact Mass1361.67
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=Nc1ccc(OCCCN2CCN(C(=O)[C@H](C)CN3C(=O)CC(SC[C@H](CCCCNC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3=O)CC2)cc1/C(=C\C)C(=O)NCC(=O)N1CC(F)(F)C[C@@H]1C#N
InChIInChI=1S/C66H93F2N13O14S/c1-5-52(63(92)72-38-59(85)81-45-66(67,68)36-50(81)37-69)53-34-51(17-18-54(53)70-4)95-33-9-20-74-29-31-79(32-30-74)64(93)47(3)39-80-58(84)35-55(65(80)94)96-44-49(11-6-7-19-71-56(82)12-8-10-48-15-13-46(2)14-16-48)73-57(83)40-75-21-23-76(41-60(86)87)25-27-78(43-62(90)91)28-26-77(24-22-75)42-61(88)89/h5,13-18,34,47,49-50,55H,4,6-12,19-33,35-36,38-45H2,1-3H3,(H,71,82)(H,72,92)(H,73,83)(H,86,87)(H,88,89)(H,90,91)/b52-5+/t47-,49+,50-,55?/m1/s1
InChIKeyHMVRAXCLPMPUTG-CEHGGQQWSA-N
XLogP2.29
TPSA338.78 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.61
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170130914) is 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=Nc1ccc(OCCCN2CCN(C(=O)[C@H](C)CN3C(=O)CC(SC[C@H](CCCCNC(=O)CCCc4ccc(C)cc4)NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C3=O)CC2)cc1/C(=C\C)C(=O)NCC(=O)N1CC(F)(F)C[C@@H]1C#N.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HMVRAXCLPMPUTG-CEHGGQQWSA-N. The full InChI is InChI=1S/C66H93F2N13O14S/c1-5-52(63(92)72-38-59(85)81-45-66(67,68)36-50(81)37-69)53-34-51(17-18-54(53)70-4)95-33-9-20-74-29-31-79(32-30-74)64(93)47(3)39-80-58(84)35-55(65(80)94)96-44-49(11-6-7-19-71-56(82)12-8-10-48-15-13-46(2)14-16-48)73-57(83)40-75-21-23-76(41-60(86)87)25-27-78(43-62(90)91)28-26-77(24-22-75)42-61(88)89/h5,13-18,34,47,49-50,55H,4,6-12,19-33,35-36,38-45H2,1-3H3,(H,71,82)(H,72,92)(H,73,83)(H,86,87)(H,88,89)(H,90,91)/b52-5+/t47-,49+,50-,55?/m1/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1362.61 g/mol, XLogP of 2.29, 34 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[(2S)-1-[1-[(2R)-3-[4-[3-[3-[(E)-1-[[2-[(2R)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]-4-(methylideneamino)phenoxy]propyl]piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[4-(4-methylphenyl)butanoylamino]hexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170130914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).