(2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen

C74H127N7O21S — CID 158105247

About (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen

(2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen (PubChem CID 158105247) has the molecular formula C74H127N7O21S and a molecular weight of 1482.92 g/mol. Its IUPAC name is (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen
• PubChem CID: 158105247
• Molecular Formula: C74H127N7O21S
• Molecular Weight: 1482.92 g/mol
• Exact Mass: 1481.88
• IUPAC Name: (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen
• SMILES: [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(C)cc1)C(N)=O)C(C)C(=O)[C@H](C)NC(=O)C[C@@H](CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)CC(=O)CC(C)C)C(=O)O.[H][H].[H][H]
• InChI: InChI=1S/C74H123N7O21S.2H2/c1-52(2)44-61(83)46-57(64(84)48-59(73(92)93)49-69(88)80-55(5)71(90)54(4)62(26-18-19-27-66(75)76)65(85)47-58(72(77)91)45-56-31-29-53(3)30-32-56)24-20-21-35-78-70(89)51-102-42-39-99-37-23-25-60(82)50-101-41-40-100-38-36-79-67(86)34-33-63(74(94)95)81-68(87)28-17-15-13-11-9-7-6-8-10-12-14-16-22-43-103(96,97)98;;/h29-32,52,54-55,57-59,62-63H,6-28,33-51H2,1-5H3,(H3,75,76)(H2,77,91)(H,78,89)(H,79,86)(H,80,88)(H,81,87)(H,92,93)(H,94,95)(H,96,97,98);2*1H/t54?,55-,57+,58+,59+,62+,63-;;/m0../s1
• InChIKey: FPTCYMVBJWINEU-KKIIBAJOSA-N
• XLogP: 8.10
• TPSA: 460.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 68
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.92
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen?

The IUPAC name of (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen (CID 158105247) is (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen.

What is the SMILES notation for (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen?

The canonical SMILES for (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen is [H]/N=C(\N)CCCC[C@@H](C(=O)C[C@@H](Cc1ccc(C)cc1)C(N)=O)C(C)C(=O)[C@H](C)NC(=O)C[C@@H](CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)CC(=O)CC(C)C)C(=O)O.[H][H].[H][H].

What is the InChIKey of (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen?

The InChIKey is FPTCYMVBJWINEU-KKIIBAJOSA-N. The full InChI is InChI=1S/C74H123N7O21S.2H2/c1-52(2)44-61(83)46-57(64(84)48-59(73(92)93)49-69(88)80-55(5)71(90)54(4)62(26-18-19-27-66(75)76)65(85)47-58(72(77)91)45-56-31-29-53(3)30-32-56)24-20-21-35-78-70(89)51-102-42-39-99-37-23-25-60(82)50-101-41-40-100-38-36-79-67(86)34-33-63(74(94)95)81-68(87)28-17-15-13-11-9-7-6-8-10-12-14-16-22-43-103(96,97)98;;/h29-32,52,54-55,57-59,62-63H,6-28,33-51H2,1-5H3,(H3,75,76)(H2,77,91)(H,78,89)(H,79,86)(H,80,88)(H,81,87)(H,92,93)(H,94,95)(H,96,97,98);2*1H/t54?,55-,57+,58+,59+,62+,63-;;/m0../s1.

What are the key properties of (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen?

(2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen has a molecular weight of 1482.92 g/mol, XLogP of 8.10, 68 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[2-[[(2S,5R)-10-amino-5-[(3R)-4-amino-3-[(4-methylphenyl)methyl]-4-oxobutanoyl]-10-imino-4-methyl-3-oxodecan-2-yl]amino]-2-oxoethyl]-5-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(16-sulfohexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-9-methyl-4,7-dioxodecanoic acid;molecular hydrogen is sourced from PubChem (CID 158105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).