2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C56H80F2N14O13 — CID 176814242

About 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176814242) has the molecular formula C56H80F2N14O13 and a molecular weight of 1195.34 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 176814242
• Molecular Formula: C56H80F2N14O13
• Molecular Weight: 1195.34 g/mol
• Exact Mass: 1194.60
• IUPAC Name: 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)CCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C56H80F2N14O13/c1-2-60-56(84)67-55(59)64-14-6-12-46(53(82)65-31-43-44(57)29-42(73)30-45(43)58)66-54(83)52(72-32-39-8-3-4-9-40(39)33-72)38-10-5-11-41(28-38)61-15-7-16-62-47(74)13-26-85-27-17-63-48(75)34-68-18-20-69(35-49(76)77)22-24-71(37-51(80)81)25-23-70(21-19-68)36-50(78)79/h3-5,8-11,28-30,46,52,61,73H,2,6-7,12-27,31-37H2,1H3,(H,62,74)(H,63,75)(H,65,82)(H,66,83)(H,76,77)(H,78,79)(H,80,81)(H4,59,60,64,67,84)/t46-,52+/m1/s1
• InChIKey: GMRJUWPADMSYDK-RIJXLCHNSA-N
• XLogP: -0.14
• TPSA: 365.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.34
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176814242) is 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1cccc(NCCCNC(=O)CCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)N1Cc2ccccc2C1)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is GMRJUWPADMSYDK-RIJXLCHNSA-N. The full InChI is InChI=1S/C56H80F2N14O13/c1-2-60-56(84)67-55(59)64-14-6-12-46(53(82)65-31-43-44(57)29-42(73)30-45(43)58)66-54(83)52(72-32-39-8-3-4-9-40(39)33-72)38-10-5-11-41(28-38)61-15-7-16-62-47(74)13-26-85-27-17-63-48(75)34-68-18-20-69(35-49(76)77)22-24-71(37-51(80)81)25-23-70(21-19-68)36-50(78)79/h3-5,8-11,28-30,46,52,61,73H,2,6-7,12-27,31-37H2,1H3,(H,62,74)(H,63,75)(H,65,82)(H,66,83)(H,76,77)(H,78,79)(H,80,81)(H4,59,60,64,67,84)/t46-,52+/m1/s1.

What are the key properties of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1195.34 g/mol, XLogP of -0.14, 31 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(2,6-difluoro-4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]anilino]propylamino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176814242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).