2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C67H95N15O15 — CID 171757945

About 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757945) has the molecular formula C67H95N15O15 and a molecular weight of 1350.59 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171757945
• Molecular Formula: C67H95N15O15
• Molecular Weight: 1350.59 g/mol
• Exact Mass: 1349.71
• IUPAC Name: 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-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(c1ccccc1)c1cccc(OCCCCNC(=O)[C@H](N)CCCCNC(=O)c2ccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C67H95N15O15/c1-2-56(84)70-29-30-74-67(96)78-66(69)73-28-11-17-55(64(94)76-42-48-20-24-52(83)25-21-48)77-65(95)61(49-12-4-3-5-13-49)51-14-10-15-53(40-51)97-39-9-8-27-72-63(93)54(68)16-6-7-26-71-62(92)50-22-18-47(19-23-50)41-75-57(85)43-79-31-33-80(44-58(86)87)35-37-82(46-60(90)91)38-36-81(34-32-79)45-59(88)89/h3-5,10,12-15,18-25,40,54-55,61,83H,2,6-9,11,16-17,26-39,41-46,68H2,1H3,(H,70,84)(H,71,92)(H,72,93)(H,75,85)(H,76,94)(H,77,95)(H,86,87)(H,88,89)(H,90,91)(H4,69,73,74,78,96)/t54-,55-,61?/m1/s1
• InChIKey: JYZMIVLLCONDDL-YUXSCRMQSA-N
• XLogP: 0.54
• TPSA: 434.45 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.59
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	14
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-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757945) is 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-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-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-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(c1ccccc1)c1cccc(OCCCCNC(=O)[C@H](N)CCCCNC(=O)c2ccc(CNC(=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-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is JYZMIVLLCONDDL-YUXSCRMQSA-N. The full InChI is InChI=1S/C67H95N15O15/c1-2-56(84)70-29-30-74-67(96)78-66(69)73-28-11-17-55(64(94)76-42-48-20-24-52(83)25-21-48)77-65(95)61(49-12-4-3-5-13-49)51-14-10-15-53(40-51)97-39-9-8-27-72-63(93)54(68)16-6-7-26-71-62(92)50-22-18-47(19-23-50)41-75-57(85)43-79-31-33-80(44-58(86)87)35-37-82(46-60(90)91)38-36-81(34-32-79)45-59(88)89/h3-5,10,12-15,18-25,40,54-55,61,83H,2,6-9,11,16-17,26-39,41-46,68H2,1H3,(H,70,84)(H,71,92)(H,72,93)(H,75,85)(H,76,94)(H,77,95)(H,86,87)(H,88,89)(H,90,91)(H4,69,73,74,78,96)/t54-,55-,61?/m1/s1.

What are the key properties of 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1350.59 g/mol, XLogP of 0.54, 38 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[(5R)-5-amino-6-[4-[3-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylamino]-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).