methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C80H127N15O23 — CID 59770602

About methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 59770602) has the molecular formula C80H127N15O23 and a molecular weight of 1666.98 g/mol. Its IUPAC name is methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 59770602
• Molecular Formula: C80H127N15O23
• Molecular Weight: 1666.98 g/mol
• Exact Mass: 1665.92
• IUPAC Name: methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: C=C(CN1CCN(CC(=O)OC)CCN(C(CCC(=O)NC(CCNC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)C(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)Cc3ccc(O)cc3)C(C)CC)cc2)C(=O)OC)CCN(CC(=O)OC)CC1)OC
• InChI: InChI=1S/C80H127N15O23/c1-13-55(2)74(87-75(105)56(3)46-58-18-20-61(96)21-19-58)78(108)86-62(22-25-66(81)97)76(106)83-47-59-14-16-60(17-15-59)48-84-77(107)63(85-68(99)27-24-65(80(110)118-12)95-44-38-90(51-70(101)113-7)32-30-88(49-57(4)111-5)31-33-91(39-45-95)52-71(102)114-8)28-29-82-67(98)26-23-64(79(109)117-11)94-42-40-92(53-72(103)115-9)36-34-89(50-69(100)112-6)35-37-93(41-43-94)54-73(104)116-10/h14-21,55-56,62-65,74,96H,4,13,22-54H2,1-3,5-12H3,(H2,81,97)(H,82,98)(H,83,106)(H,84,107)(H,85,99)(H,86,108)(H,87,105)/t55?,56-,62-,63?,64?,65?,74-/m0/s1
• InChIKey: BTXLCLJNJUGVMS-PACAOVLBSA-N
• XLogP: -2.11
• TPSA: 457.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.98
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 59770602) is methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The canonical SMILES for methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is C=C(CN1CCN(CC(=O)OC)CCN(C(CCC(=O)NC(CCNC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)C(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)Cc3ccc(O)cc3)C(C)CC)cc2)C(=O)OC)CCN(CC(=O)OC)CC1)OC.

What is the InChIKey of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is BTXLCLJNJUGVMS-PACAOVLBSA-N. The full InChI is InChI=1S/C80H127N15O23/c1-13-55(2)74(87-75(105)56(3)46-58-18-20-61(96)21-19-58)78(108)86-62(22-25-66(81)97)76(106)83-47-59-14-16-60(17-15-59)48-84-77(107)63(85-68(99)27-24-65(80(110)118-12)95-44-38-90(51-70(101)113-7)32-30-88(49-57(4)111-5)31-33-91(39-45-95)52-71(102)114-8)28-29-82-67(98)26-23-64(79(109)117-11)94-42-40-92(53-72(103)115-9)36-34-89(50-69(100)112-6)35-37-93(41-43-94)54-73(104)116-10/h14-21,55-56,62-65,74,96H,4,13,22-54H2,1-3,5-12H3,(H2,81,97)(H,82,98)(H,83,106)(H,84,107)(H,85,99)(H,86,108)(H,87,105)/t55?,56-,62-,63?,64?,65?,74-/m0/s1.

What are the key properties of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 1666.98 g/mol, XLogP of -2.11, 44 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[4-[4,10-bis(2-methoxy-2-oxoethyl)-7-(2-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 59770602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).