(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron

C23H30FeN4O7S-6 — CID 129010116

About (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron

(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron (PubChem CID 129010116) has the molecular formula C23H30FeN4O7S-6 and a molecular weight of 562.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron
• PubChem CID: 129010116
• Molecular Formula: C23H30FeN4O7S-6
• Molecular Weight: 562.43 g/mol
• Exact Mass: 562.12
• IUPAC Name: (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron
• SMILES: N[C@@H](CCC(=O)NC(CSCC(=O)NC[c-]1cccc1)C(=O)NCC(=O)O)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
• InChI: InChI=1S/C18H25N4O7S.C5H5.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11;1-2-4-5-3-1;/h1-4,12-13H,5-10,19H2,(H,20,24)(H,21,27)(H,22,23)(H,25,26)(H,28,29);1-5H;/q-1;-5;/t12-,13?;;/m0../s1
• InChIKey: YBTNUZGCHWCCKL-IYPRWPFWSA-N
• XLogP: 0.04
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.43
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron?

The IUPAC name of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron (CID 129010116) is (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron.

What is the SMILES notation for (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron?

The canonical SMILES for (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron is N[C@@H](CCC(=O)NC(CSCC(=O)NC[c-]1cccc1)C(=O)NCC(=O)O)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.

What is the InChIKey of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron?

The InChIKey is YBTNUZGCHWCCKL-IYPRWPFWSA-N. The full InChI is InChI=1S/C18H25N4O7S.C5H5.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11;1-2-4-5-3-1;/h1-4,12-13H,5-10,19H2,(H,20,24)(H,21,27)(H,22,23)(H,25,26)(H,28,29);1-5H;/q-1;-5;/t12-,13?;;/m0../s1.

What are the key properties of (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron?

(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron has a molecular weight of 562.43 g/mol, XLogP of 0.04, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-(carboxymethylamino)-3-[2-(cyclopenta-2,4-dien-1-ylmethylamino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;cyclopentane;iron is sourced from PubChem (CID 129010116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).