2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C44H63N7O11 — CID 162288711

About 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 162288711) has the molecular formula C44H63N7O11 and a molecular weight of 866.03 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 162288711
• Molecular Formula: C44H63N7O11
• Molecular Weight: 866.03 g/mol
• Exact Mass: 865.46
• IUPAC Name: 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C44H63N7O11/c1-4-29(2)42(48-44(62)35(21-30(3)52)22-31-9-12-36(53)13-10-31)37(54)23-34(11-14-38(45)55)43(61)47-25-33-7-5-32(6-8-33)24-46-39(56)26-49-15-17-50(27-40(57)58)19-20-51(18-16-49)28-41(59)60/h5-10,12-13,29,34-35,42,53H,4,11,14-28H2,1-3H3,(H2,45,55)(H,46,56)(H,47,61)(H,48,62)(H,57,58)(H,59,60)/t29?,34-,35+,42+/m1/s1
• InChIKey: MXGOTWLVROJSJY-WAKUQZLBSA-N
• XLogP: 0.92
• TPSA: 269.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.03
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 162288711) is 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CCC(C)[C@H](NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is MXGOTWLVROJSJY-WAKUQZLBSA-N. The full InChI is InChI=1S/C44H63N7O11/c1-4-29(2)42(48-44(62)35(21-30(3)52)22-31-9-12-36(53)13-10-31)37(54)23-34(11-14-38(45)55)43(61)47-25-33-7-5-32(6-8-33)24-46-39(56)26-49-15-17-50(27-40(57)58)19-20-51(18-16-49)28-41(59)60/h5-10,12-13,29,34-35,42,53H,4,11,14-28H2,1-3H3,(H2,45,55)(H,46,56)(H,47,61)(H,48,62)(H,57,58)(H,59,60)/t29?,34-,35+,42+/m1/s1.

What are the key properties of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 866.03 g/mol, XLogP of 0.92, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 162288711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).