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

C81H126N16O23 — CID 59770595

About methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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 59770595) has the molecular formula C81H126N16O23 and a molecular weight of 1691.99 g/mol. Its IUPAC name is methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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: 59770595
• Molecular Formula: C81H126N16O23
• Molecular Weight: 1691.99 g/mol
• Exact Mass: 1690.92
• IUPAC Name: methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)C(CCNC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)NC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1
• InChI: InChI=1S/C81H126N16O23/c1-12-55(2)75(89-76(107)56(3)45-59-48-84-61-16-14-13-15-60(59)61)79(110)88-62(21-24-66(82)98)77(108)85-46-57-17-19-58(20-18-57)47-86-78(109)63(87-68(100)26-23-65(81(112)120-11)97-43-39-94(53-73(105)117-8)35-31-91(50-70(102)114-5)32-36-95(40-44-97)54-74(106)118-9)27-28-83-67(99)25-22-64(80(111)119-10)96-41-37-92(51-71(103)115-6)33-29-90(49-69(101)113-4)30-34-93(38-42-96)52-72(104)116-7/h13-20,48,55-56,62-65,75,84H,12,21-47,49-54H2,1-11H3,(H2,82,98)(H,83,99)(H,85,108)(H,86,109)(H,87,100)(H,88,110)(H,89,107)/t55?,56-,62-,63?,64?,65?,75-/m0/s1
• InChIKey: BQAHFHNSGVIPBO-XOGLZHDNSA-N
• XLogP: -2.32
• TPSA: 469.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 43
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.99
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 59770595) is methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)C(CCNC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)NC(=O)CCC(C(=O)OC)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1.

What is the InChIKey of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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 BQAHFHNSGVIPBO-XOGLZHDNSA-N. The full InChI is InChI=1S/C81H126N16O23/c1-12-55(2)75(89-76(107)56(3)45-59-48-84-61-16-14-13-15-60(59)61)79(110)88-62(21-24-66(82)98)77(108)85-46-57-17-19-58(20-18-57)47-86-78(109)63(87-68(100)26-23-65(81(112)120-11)97-43-39-94(53-73(105)117-8)35-31-91(50-70(102)114-5)32-36-95(40-44-97)54-74(106)118-9)27-28-83-67(99)25-22-64(80(111)119-10)96-41-37-92(51-71(103)115-6)33-29-90(49-69(101)113-4)30-34-93(38-42-96)52-72(104)116-7/h13-20,48,55-56,62-65,75,84H,12,21-47,49-54H2,1-11H3,(H2,82,98)(H,83,99)(H,85,108)(H,86,109)(H,87,100)(H,88,110)(H,89,107)/t55?,56-,62-,63?,64?,65?,75-/m0/s1.

What are the key properties of methyl 5-[[4-[[4-[[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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 1691.99 g/mol, XLogP of -2.32, 43 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-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]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 59770595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).