(2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C45H63N9O24S6 — CID 102393005

About (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 102393005) has the molecular formula C45H63N9O24S6 and a molecular weight of 1306.44 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102393005
• Molecular Formula: C45H63N9O24S6
• Molecular Weight: 1306.44 g/mol
• Exact Mass: 1305.23
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSSCCOC(=O)c1cc(C(=O)OCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc(C(=O)OCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C45H63N9O24S6/c46-25(40(67)68)1-4-31(55)52-28(37(64)49-16-34(58)59)19-82-79-10-7-76-43(73)22-13-23(44(74)77-8-11-80-83-20-29(38(65)50-17-35(60)61)53-32(56)5-2-26(47)41(69)70)15-24(14-22)45(75)78-9-12-81-84-21-30(39(66)51-18-36(62)63)54-33(57)6-3-27(48)42(71)72/h13-15,25-30H,1-12,16-21,46-48H2,(H,49,64)(H,50,65)(H,51,66)(H,52,55)(H,53,56)(H,54,57)(H,58,59)(H,60,61)(H,62,63)(H,67,68)(H,69,70)(H,71,72)/t25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: YQJFPGULYHBEHL-WPMUBMLPSA-N
• XLogP: -3.07
• TPSA: 555.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.44
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 102393005) is (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSSCCOC(=O)c1cc(C(=O)OCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc(C(=O)OCCSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YQJFPGULYHBEHL-WPMUBMLPSA-N. The full InChI is InChI=1S/C45H63N9O24S6/c46-25(40(67)68)1-4-31(55)52-28(37(64)49-16-34(58)59)19-82-79-10-7-76-43(73)22-13-23(44(74)77-8-11-80-83-20-29(38(65)50-17-35(60)61)53-32(56)5-2-26(47)41(69)70)15-24(14-22)45(75)78-9-12-81-84-21-30(39(66)51-18-36(62)63)54-33(57)6-3-27(48)42(71)72/h13-15,25-30H,1-12,16-21,46-48H2,(H,49,64)(H,50,65)(H,51,66)(H,52,55)(H,53,56)(H,54,57)(H,58,59)(H,60,61)(H,62,63)(H,67,68)(H,69,70)(H,71,72)/t25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1306.44 g/mol, XLogP of -3.07, 45 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-[2-[3,5-bis[2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]ethoxycarbonyl]benzoyl]oxyethyldisulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102393005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).