2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C85H148N24O28 — CID 163493975

About 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 163493975) has the molecular formula C85H148N24O28 and a molecular weight of 1954.26 g/mol. Its IUPAC name is 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 163493975
• Molecular Formula: C85H148N24O28
• Molecular Weight: 1954.26 g/mol
• Exact Mass: 1953.09
• IUPAC Name: 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)CN1CCN(CC(=O)O)CCN(C(C)C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C85H148N24O28/c1-61(110)45-94-9-17-98(49-73(118)119)25-33-106(34-26-99(18-10-94)50-74(120)121)65(5)81(134)86-41-69(114)90-57-85(58-91-70(115)42-87-82(135)66(6)107-35-27-100(51-75(122)123)19-11-95(46-62(2)111)12-20-101(28-36-107)52-76(124)125,59-92-71(116)43-88-83(136)67(7)108-37-29-102(53-77(126)127)21-13-96(47-63(3)112)14-22-103(30-38-108)54-78(128)129)60-93-72(117)44-89-84(137)68(8)109-39-31-104(55-79(130)131)23-15-97(48-64(4)113)16-24-105(32-40-109)56-80(132)133/h65-68H,9-60H2,1-8H3,(H,86,134)(H,87,135)(H,88,136)(H,89,137)(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)
• InChIKey: CPCAJNFOCBMRNN-UHFFFAOYSA-N
• XLogP: -11.62
• TPSA: 651.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.26
LogP ≤ 5	-11.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 163493975) is 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CN1CCN(CC(=O)O)CCN(C(C)C(=O)NCC(=O)NCC(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)(CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)CNC(=O)CNC(=O)C(C)N2CCN(CC(=O)O)CCN(CC(C)=O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is CPCAJNFOCBMRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H148N24O28/c1-61(110)45-94-9-17-98(49-73(118)119)25-33-106(34-26-99(18-10-94)50-74(120)121)65(5)81(134)86-41-69(114)90-57-85(58-91-70(115)42-87-82(135)66(6)107-35-27-100(51-75(122)123)19-11-95(46-62(2)111)12-20-101(28-36-107)52-76(124)125,59-92-71(116)43-88-83(136)67(7)108-37-29-102(53-77(126)127)21-13-96(47-63(3)112)14-22-103(30-38-108)54-78(128)129)60-93-72(117)44-89-84(137)68(8)109-39-31-104(55-79(130)131)23-15-97(48-64(4)113)16-24-105(32-40-109)56-80(132)133/h65-68H,9-60H2,1-8H3,(H,86,134)(H,87,135)(H,88,136)(H,89,137)(H,90,114)(H,91,115)(H,92,116)(H,93,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133).

What are the key properties of 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1954.26 g/mol, XLogP of -11.62, 48 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[[2-[[3-[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]-2,2-bis[[[2-[2-[4,10-bis(carboxymethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]amino]methyl]propyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-7-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 163493975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).