(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid

C45H65N7O18S2 — CID 160637226

About (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid

(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid (PubChem CID 160637226) has the molecular formula C45H65N7O18S2 and a molecular weight of 1056.18 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid.

Molecular Properties

• Compound Name: (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid
• PubChem CID: 160637226
• Molecular Formula: C45H65N7O18S2
• Molecular Weight: 1056.18 g/mol
• Exact Mass: 1055.38
• IUPAC Name: (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid
• SMILES: N[C@@H](CNC(=O)CC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C45H65N7O18S2/c46-29(40(62)49-32(22-39(60)61)41(63)50-33(24-71)44(68)69)23-47-35(56)17-14-27(42(64)65)21-34(55)31(20-26-10-6-5-7-11-26)48-36(57)13-9-4-2-1-3-8-12-28(54)15-16-30(43(66)67)51-45(72)52-37(70-25-53)18-19-38(58)59/h5-7,10-11,25,27,29-33,37,71H,1-4,8-9,12-24,46H2,(H,47,56)(H,48,57)(H,49,62)(H,50,63)(H,58,59)(H,60,61)(H,64,65)(H,66,67)(H,68,69)(H2,51,52,72)/t27-,29+,30+,31+,32+,33+,37-/m1/s1
• InChIKey: SOOWCQKOBXYCMK-XYBSZTOOSA-N
• XLogP: -0.19
• TPSA: 413.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.18
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid?

The IUPAC name of (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid (CID 160637226) is (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid.

What is the SMILES notation for (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid?

The canonical SMILES for (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid is N[C@@H](CNC(=O)CC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid?

The InChIKey is SOOWCQKOBXYCMK-XYBSZTOOSA-N. The full InChI is InChI=1S/C45H65N7O18S2/c46-29(40(62)49-32(22-39(60)61)41(63)50-33(24-71)44(68)69)23-47-35(56)17-14-27(42(64)65)21-34(55)31(20-26-10-6-5-7-11-26)48-36(57)13-9-4-2-1-3-8-12-28(54)15-16-30(43(66)67)51-45(72)52-37(70-25-53)18-19-38(58)59/h5-7,10-11,25,27,29-33,37,71H,1-4,8-9,12-24,46H2,(H,47,56)(H,48,57)(H,49,62)(H,50,63)(H,58,59)(H,60,61)(H,64,65)(H,66,67)(H,68,69)(H2,51,52,72)/t27-,29+,30+,31+,32+,33+,37-/m1/s1.

What are the key properties of (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid?

(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid has a molecular weight of 1056.18 g/mol, XLogP of -0.19, 40 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid is sourced from PubChem (CID 160637226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).