(4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C68H108N16O29P2S — CID 146311040

About (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 146311040) has the molecular formula C68H108N16O29P2S and a molecular weight of 1707.71 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 146311040
• Molecular Formula: C68H108N16O29P2S
• Molecular Weight: 1707.71 g/mol
• Exact Mass: 1706.67
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCNC(N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@H](CSC2CC(=O)N(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C2=O)C(N)=O)C(C)C)cc1
• InChI: InChI=1S/C68H108N16O29P2S/c1-41(2)59(83-63(98)48(39-85)81-62(97)47(15-20-58(93)94)80-61(96)46(10-6-22-76-66(70)101)78-55(90)36-43-11-13-44(14-12-43)77-67(102)82-45-9-5-4-8-42(45)3)64(99)75-27-31-113-35-34-112-29-25-73-52(87)17-16-51(86)72-24-28-110-32-33-111-30-26-74-53(88)18-19-54(89)79-49(60(69)95)40-116-50-37-57(92)84(65(50)100)38-56(91)71-23-7-21-68(103,114(104,105)106)115(107,108)109/h4-5,8-9,11-14,41,46-50,59,66,76,85,101,103H,6-7,10,15-40,70H2,1-3H3,(H2,69,95)(H,71,91)(H,72,86)(H,73,87)(H,74,88)(H,75,99)(H,78,90)(H,79,89)(H,80,96)(H,81,97)(H,83,98)(H,93,94)(H2,77,82,102)(H2,104,105,106)(H2,107,108,109)/t46-,47-,48-,49+,50?,59-,66?/m0/s1
• InChIKey: PTCMDKAVOIPQHU-LKAQAUHFSA-N
• XLogP: -5.94
• TPSA: 700.62 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.71
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 146311040) is (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCNC(N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)N[C@H](CSC2CC(=O)N(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C2=O)C(N)=O)C(C)C)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PTCMDKAVOIPQHU-LKAQAUHFSA-N. The full InChI is InChI=1S/C68H108N16O29P2S/c1-41(2)59(83-63(98)48(39-85)81-62(97)47(15-20-58(93)94)80-61(96)46(10-6-22-76-66(70)101)78-55(90)36-43-11-13-44(14-12-43)77-67(102)82-45-9-5-4-8-42(45)3)64(99)75-27-31-113-35-34-112-29-25-73-52(87)17-16-51(86)72-24-28-110-32-33-111-30-26-74-53(88)18-19-54(89)79-49(60(69)95)40-116-50-37-57(92)84(65(50)100)38-56(91)71-23-7-21-68(103,114(104,105)106)115(107,108)109/h4-5,8-9,11-14,41,46-50,59,66,76,85,101,103H,6-7,10,15-40,70H2,1-3H3,(H2,69,95)(H,71,91)(H,72,86)(H,73,87)(H,74,88)(H,75,99)(H,78,90)(H,79,89)(H,80,96)(H,81,97)(H,83,98)(H,93,94)(H2,77,82,102)(H2,104,105,106)(H2,107,108,109)/t46-,47-,48-,49+,50?,59-,66?/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1707.71 g/mol, XLogP of -5.94, 59 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[4-[2-[2-[2-[[4-[[(2S)-1-amino-3-[1-[2-[(4-hydroxy-4,4-diphosphonobutyl)amino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146311040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).