2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H92N14O17 — CID 175614509

About 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614509) has the molecular formula C64H92N14O17 and a molecular weight of 1329.52 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614509
• Molecular Formula: C64H92N14O17
• Molecular Weight: 1329.52 g/mol
• Exact Mass: 1328.68
• IUPAC Name: 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1cccc(OCCCCNC(=O)CCC(=O)N(CC(=O)O)C2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C64H92N14O17/c1-2-52(80)67-25-26-69-64(94)72-63(65)68-24-9-14-51(61(92)70-39-45-15-17-49(79)18-16-45)71-62(93)60(46-10-4-3-5-11-46)47-12-8-13-50(38-47)95-37-7-6-23-66-53(81)19-20-54(82)78(44-59(90)91)48-21-27-77(28-22-48)55(83)40-73-29-31-74(41-56(84)85)33-35-76(43-58(88)89)36-34-75(32-30-73)42-57(86)87/h3-5,8,10-13,15-18,38,48,51,60,79H,2,6-7,9,14,19-37,39-44H2,1H3,(H,66,81)(H,67,80)(H,70,92)(H,71,93)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H4,65,68,69,72,94)/t51-,60+/m1/s1
• InChIKey: DXBSTCGYYNDJFP-UOWVLMGDSA-N
• XLogP: -0.32
• TPSA: 428.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.52
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614509) is 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-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](c1ccccc1)c1cccc(OCCCCNC(=O)CCC(=O)N(CC(=O)O)C2CCN(C(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is DXBSTCGYYNDJFP-UOWVLMGDSA-N. The full InChI is InChI=1S/C64H92N14O17/c1-2-52(80)67-25-26-69-64(94)72-63(65)68-24-9-14-51(61(92)70-39-45-15-17-49(79)18-16-45)71-62(93)60(46-10-4-3-5-11-46)47-12-8-13-50(38-47)95-37-7-6-23-66-53(81)19-20-54(82)78(44-59(90)91)48-21-27-77(28-22-48)55(83)40-73-29-31-74(41-56(84)85)33-35-76(43-58(88)89)36-34-75(32-30-73)42-57(86)87/h3-5,8,10-13,15-18,38,48,51,60,79H,2,6-7,9,14,19-37,39-44H2,1H3,(H,66,81)(H,67,80)(H,70,92)(H,71,93)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H4,65,68,69,72,94)/t51-,60+/m1/s1.

What are the key properties of 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1329.52 g/mol, XLogP of -0.32, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[4-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-4-oxobutanoyl]-(carboxymethyl)amino]piperidin-1-yl]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).