(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C68H104N14O33S — CID 121419478

About (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 121419478) has the molecular formula C68H104N14O33S and a molecular weight of 1677.71 g/mol. Its IUPAC name is (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 121419478
• Molecular Formula: C68H104N14O33S
• Molecular Weight: 1677.71 g/mol
• Exact Mass: 1676.66
• IUPAC Name: (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(C)=O
• InChI: InChI=1S/C68H104N14O33S/c1-32(2)29-44(67(113)71-33(3)57(103)81-45(31-116-5)34(4)83)80-68(114)46-7-6-27-82(46)47(84)30-115-28-26-70-59(105)36(9-18-49(87)88)73-61(107)38(11-20-51(91)92)75-63(109)40(13-22-53(95)96)77-65(111)42(15-24-55(99)100)79-66(112)43(16-25-56(101)102)78-64(110)41(14-23-54(97)98)76-62(108)39(12-21-52(93)94)74-60(106)37(10-19-50(89)90)72-58(104)35(69)8-17-48(85)86/h32-33,35-46H,6-31,69H2,1-5H3,(H,70,105)(H,71,113)(H,72,104)(H,73,107)(H,74,106)(H,75,109)(H,76,108)(H,77,111)(H,78,110)(H,79,112)(H,80,114)(H,81,103)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t33-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-/m0/s1
• InChIKey: IVYVYGIYQLNUII-FJEAQKIDSA-N
• XLogP: -6.43
• TPSA: 757.53 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 60
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.71
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 121419478) is (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(C)=O.

What is the InChIKey of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IVYVYGIYQLNUII-FJEAQKIDSA-N. The full InChI is InChI=1S/C68H104N14O33S/c1-32(2)29-44(67(113)71-33(3)57(103)81-45(31-116-5)34(4)83)80-68(114)46-7-6-27-82(46)47(84)30-115-28-26-70-59(105)36(9-18-49(87)88)73-61(107)38(11-20-51(91)92)75-63(109)40(13-22-53(95)96)77-65(111)42(15-24-55(99)100)79-66(112)43(16-25-56(101)102)78-64(110)41(14-23-54(97)98)76-62(108)39(12-21-52(93)94)74-60(106)37(10-19-50(89)90)72-58(104)35(69)8-17-48(85)86/h32-33,35-46H,6-31,69H2,1-5H3,(H,70,105)(H,71,113)(H,72,104)(H,73,107)(H,74,106)(H,75,109)(H,76,108)(H,77,111)(H,78,110)(H,79,112)(H,80,114)(H,81,103)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t33-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-/m0/s1.

What are the key properties of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1677.71 g/mol, XLogP of -6.43, 60 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2R)-1-methylsulfanyl-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121419478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).