sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide

C33H52IN5NaO9S- — CID 163418018

IUPACsodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide
SMILESI.[CH2-][C@H](CSCC(=O)NCc1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(C)=O.[CH3-].[Na+]
InChIInChI=1S/C32H48N5O9S.CH3.HI.Na/c1-24(25(2)38)22-47-23-29(40)33-17-27-5-3-4-26(16-27)6-7-28(39)18-34-8-10-35(19-30(41)42)12-14-37(21-32(45)46)15-13-36(11-9-34)20-31(43)44;;;/h3-5,16,24H,1,6-15,17-23H2,2H3,(H,33,40)(H,41,42)(H,43,44)(H,45,46);1H3;1H;/q2*-1;;+1/t24-;;;/m1.../s1
InChIKeyPVHIPAYLUULWNM-DYDNMMRMSA-N
MW844.77 g/mol
LogP-1.88
Rot. Bonds18

About sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide

sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide (PubChem CID 163418018) has the molecular formula C33H52IN5NaO9S- and a molecular weight of 844.77 g/mol. Its IUPAC name is sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide.

Molecular Properties

Compound Namesodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide
PubChem CID163418018
Molecular FormulaC33H52IN5NaO9S-
Molecular Weight844.77 g/mol
Exact Mass844.24
IUPAC Namesodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide
SMILESI.[CH2-][C@H](CSCC(=O)NCc1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(C)=O.[CH3-].[Na+]
InChIInChI=1S/C32H48N5O9S.CH3.HI.Na/c1-24(25(2)38)22-47-23-29(40)33-17-27-5-3-4-26(16-27)6-7-28(39)18-34-8-10-35(19-30(41)42)12-14-37(21-32(45)46)15-13-36(11-9-34)20-31(43)44;;;/h3-5,16,24H,1,6-15,17-23H2,2H3,(H,33,40)(H,41,42)(H,43,44)(H,45,46);1H3;1H;/q2*-1;;+1/t24-;;;/m1.../s1
InChIKeyPVHIPAYLUULWNM-DYDNMMRMSA-N
XLogP-1.88
TPSA188.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.77
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide with MolForge

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Related Compounds

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2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[(2S)-4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide?
The IUPAC name of sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide (CID 163418018) is sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide.
What is the SMILES notation for sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide?
The canonical SMILES for sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide is I.[CH2-][C@H](CSCC(=O)NCc1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(C)=O.[CH3-].[Na+].
What is the InChIKey of sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide?
The InChIKey is PVHIPAYLUULWNM-DYDNMMRMSA-N. The full InChI is InChI=1S/C32H48N5O9S.CH3.HI.Na/c1-24(25(2)38)22-47-23-29(40)33-17-27-5-3-4-26(16-27)6-7-28(39)18-34-8-10-35(19-30(41)42)12-14-37(21-32(45)46)15-13-36(11-9-34)20-31(43)44;;;/h3-5,16,24H,1,6-15,17-23H2,2H3,(H,33,40)(H,41,42)(H,43,44)(H,45,46);1H3;1H;/q2*-1;;+1/t24-;;;/m1.../s1.
What are the key properties of sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide?
sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide has a molecular weight of 844.77 g/mol, XLogP of -1.88, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4,7-bis(carboxymethyl)-10-[4-[3-[[[2-[(2S)-2-methanidyl-3-oxobutyl]sulfanylacetyl]amino]methyl]phenyl]-2-oxobutyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;carbanide;hydroiodide is sourced from PubChem (CID 163418018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).