2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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

C59H87N15O14 — CID 176814436

IUPAC2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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
SMILESCCC(=O)NCCNC(=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)NCc1ccc(O)cc1
InChIInChI=1S/C59H87N15O14/c1-2-49(76)63-21-22-66-59(87)69-58(60)65-18-6-12-48(56(85)67-35-42-13-15-47(75)16-14-42)68-57(86)55(74-36-44-8-3-4-9-45(44)37-74)43-10-5-11-46(34-43)61-19-7-20-62-50(77)17-32-88-33-23-64-51(78)38-70-24-26-71(39-52(79)80)28-30-73(41-54(83)84)31-29-72(27-25-70)40-53(81)82/h3-5,8-11,13-16,34,48,55,61,75H,2,6-7,12,17-33,35-41H2,1H3,(H,62,77)(H,63,76)(H,64,78)(H,67,85)(H,68,86)(H,79,80)(H,81,82)(H,83,84)(H4,60,65,66,69,87)/t48-,55+/m1/s1
InChIKeyZRHCJLJADSQATH-KFSJYWOVSA-N
MW1230.44 g/mol
LogP-0.91
Rot. Bonds34

About 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 176814436) has the molecular formula C59H87N15O14 and a molecular weight of 1230.44 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 Name2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 CID176814436
Molecular FormulaC59H87N15O14
Molecular Weight1230.44 g/mol
Exact Mass1229.66
IUPAC Name2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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
SMILESCCC(=O)NCCNC(=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)NCc1ccc(O)cc1
InChIInChI=1S/C59H87N15O14/c1-2-49(76)63-21-22-66-59(87)69-58(60)65-18-6-12-48(56(85)67-35-42-13-15-47(75)16-14-42)68-57(86)55(74-36-44-8-3-4-9-45(44)37-74)43-10-5-11-46(34-43)61-19-7-20-62-50(77)17-32-88-33-23-64-51(78)38-70-24-26-71(39-52(79)80)28-30-73(41-54(83)84)31-29-72(27-25-70)40-53(81)82/h3-5,8-11,13-16,34,48,55,61,75H,2,6-7,12,17-33,35-41H2,1H3,(H,62,77)(H,63,76)(H,64,78)(H,67,85)(H,68,86)(H,79,80)(H,81,82)(H,83,84)(H4,60,65,66,69,87)/t48-,55+/m1/s1
InChIKeyZRHCJLJADSQATH-KFSJYWOVSA-N
XLogP-0.91
TPSA394.60 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.44
LogP ≤ 5-0.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

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'}

Analyze 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 with MolForge

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Related Compounds

CID 171639799
CID 171639799
CID 176035512
CID 176035512
CID 176814232
CID 176814232
CID 176814233
CID 176814233
CID 176814236
CID 176814236
CID 176814242
CID 176814242
CID 176814244
CID 176814244
CID 176814246
CID 176814246
CID 176814253
CID 176814253
CID 176814275
CID 176814275
CID 176814278
CID 176814278
CID 176814280
CID 176814280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 176814436) is 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 CCC(=O)NCCNC(=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)NCc1ccc(O)cc1.
What is the InChIKey of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 ZRHCJLJADSQATH-KFSJYWOVSA-N. The full InChI is InChI=1S/C59H87N15O14/c1-2-49(76)63-21-22-66-59(87)69-58(60)65-18-6-12-48(56(85)67-35-42-13-15-47(75)16-14-42)68-57(86)55(74-36-44-8-3-4-9-45(44)37-74)43-10-5-11-46(34-43)61-19-7-20-62-50(77)17-32-88-33-23-64-51(78)38-70-24-26-71(39-52(79)80)28-30-73(41-54(83)84)31-29-72(27-25-70)40-53(81)82/h3-5,8-11,13-16,34,48,55,61,75H,2,6-7,12,17-33,35-41H2,1H3,(H,62,77)(H,63,76)(H,64,78)(H,67,85)(H,68,86)(H,79,80)(H,81,82)(H,83,84)(H4,60,65,66,69,87)/t48-,55+/m1/s1.
What are the key properties of 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 1230.44 g/mol, XLogP of -0.91, 34 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3-[3-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(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 176814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).