2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C69H93N15O13 — CID 171757847

About 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171757847) has the molecular formula C69H93N15O13 and a molecular weight of 1340.59 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171757847
• Molecular Formula: C69H93N15O13
• Molecular Weight: 1340.59 g/mol
• Exact Mass: 1339.71
• IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-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](c1ccccc1)c1ccc(NCCCNC(=O)[C@H](N)CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C69H93N15O13/c1-2-72-69(97)80-68(71)76-31-10-17-57(65(94)77-43-49-20-28-55(85)29-21-49)79-67(96)63(52-14-7-4-8-15-52)53-24-26-54(27-25-53)73-32-11-33-74-64(93)56(70)16-9-30-75-66(95)58(42-48-18-22-51(23-19-48)50-12-5-3-6-13-50)78-59(86)44-81-34-36-82(45-60(87)88)38-40-84(47-62(91)92)41-39-83(37-35-81)46-61(89)90/h3-8,12-15,18-29,56-58,63,73,85H,2,9-11,16-17,30-47,70H2,1H3,(H,74,93)(H,75,95)(H,77,94)(H,78,86)(H,79,96)(H,87,88)(H,89,90)(H,91,92)(H4,71,72,76,80,97)/t56-,57-,58-,63+/m1/s1
• InChIKey: LIZQHJKBTOCANK-UXQOHWMBSA-N
• XLogP: 1.75
• TPSA: 408.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.59
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	14
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-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171757847) is 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-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](c1ccccc1)c1ccc(NCCCNC(=O)[C@H](N)CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is LIZQHJKBTOCANK-UXQOHWMBSA-N. The full InChI is InChI=1S/C69H93N15O13/c1-2-72-69(97)80-68(71)76-31-10-17-57(65(94)77-43-49-20-28-55(85)29-21-49)79-67(96)63(52-14-7-4-8-15-52)53-24-26-54(27-25-53)73-32-11-33-74-64(93)56(70)16-9-30-75-66(95)58(42-48-18-22-51(23-19-48)50-12-5-3-6-13-50)78-59(86)44-81-34-36-82(45-60(87)88)38-40-84(47-62(91)92)41-39-83(37-35-81)46-61(89)90/h3-8,12-15,18-29,56-58,63,73,85H,2,9-11,16-17,30-47,70H2,1H3,(H,74,93)(H,75,95)(H,77,94)(H,78,86)(H,79,96)(H,87,88)(H,89,90)(H,91,92)(H4,71,72,76,80,97)/t56-,57-,58-,63+/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1340.59 g/mol, XLogP of 1.75, 35 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-[[(4R)-4-amino-5-[3-[4-[(1S)-2-[[(2R)-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylamino]-5-oxopentyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171757847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).