ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

C43H62N8O10 — CID 11170413

IUPACethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cn2c3ccccc3c(=O)c3ccccc32)CCN(CC(=O)N[C@H](C)C(=O)OCC)CC1
InChIInChI=1S/C43H62N8O10/c1-7-59-41(56)30(4)44-37(52)26-47-18-20-48(27-38(53)45-31(5)42(57)60-8-2)22-24-50(25-23-49(21-19-47)28-39(54)46-32(6)43(58)61-9-3)29-51-35-16-12-10-14-33(35)40(55)34-15-11-13-17-36(34)51/h10-17,30-32H,7-9,18-29H2,1-6H3,(H,44,52)(H,45,53)(H,46,54)/t30-,31-,32+/m0/s1
InChIKeyUXQZWMOJIMVPDR-OWHBQTKESA-N
MW851.02 g/mol
LogP0.54
Rot. Bonds17

About ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate

ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (PubChem CID 11170413) has the molecular formula C43H62N8O10 and a molecular weight of 851.02 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
PubChem CID11170413
Molecular FormulaC43H62N8O10
Molecular Weight851.02 g/mol
Exact Mass850.46
IUPAC Nameethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cn2c3ccccc3c(=O)c3ccccc32)CCN(CC(=O)N[C@H](C)C(=O)OCC)CC1
InChIInChI=1S/C43H62N8O10/c1-7-59-41(56)30(4)44-37(52)26-47-18-20-48(27-38(53)45-31(5)42(57)60-8-2)22-24-50(25-23-49(21-19-47)28-39(54)46-32(6)43(58)61-9-3)29-51-35-16-12-10-14-33(35)40(55)34-15-11-13-17-36(34)51/h10-17,30-32H,7-9,18-29H2,1-6H3,(H,44,52)(H,45,53)(H,46,54)/t30-,31-,32+/m0/s1
InChIKeyUXQZWMOJIMVPDR-OWHBQTKESA-N
XLogP0.54
TPSA201.16 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[2-[7-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate
CID 101464935
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
ethyl (2R)-5-[7-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]-2-methyl-4-oxopentanoate
CID 58520595
N-[1-(4-ethoxyphenyl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 16622504
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
N-(1-aminohexan-2-yl)-2-(9-oxoacridin-10-yl)acetamide
CID 119666357
N-(3-aminobutyl)-2-(9-oxoacridin-10-yl)acetamide
CID 119496675
N-(2-methyl-1-phenylpropyl)-2-(9-oxoacridin-10-yl)acetamide
CID 16606060
(2S)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]hexanoic acid
CID 40637276
ethyl 4-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 46665939
(2R)-2-[[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8804679
2-(azepan-1-yl)-N-[3-[[2-(9-oxoacridin-10-yl)acetyl]amino]phenyl]acetamide
CID 60622690

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate (CID 11170413) is ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)CN1CCN(CC(=O)N[C@@H](C)C(=O)OCC)CCN(Cn2c3ccccc3c(=O)c3ccccc32)CCN(CC(=O)N[C@H](C)C(=O)OCC)CC1.
What is the InChIKey of ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
The InChIKey is UXQZWMOJIMVPDR-OWHBQTKESA-N. The full InChI is InChI=1S/C43H62N8O10/c1-7-59-41(56)30(4)44-37(52)26-47-18-20-48(27-38(53)45-31(5)42(57)60-8-2)22-24-50(25-23-49(21-19-47)28-39(54)46-32(6)43(58)61-9-3)29-51-35-16-12-10-14-33(35)40(55)34-15-11-13-17-36(34)51/h10-17,30-32H,7-9,18-29H2,1-6H3,(H,44,52)(H,45,53)(H,46,54)/t30-,31-,32+/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate?
ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate has a molecular weight of 851.02 g/mol, XLogP of 0.54, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[10-[2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-[2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-7-[(9-oxoacridin-10-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 11170413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).