(3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid

C79H106N14O30S — CID 131967683

About (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid

(3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid (PubChem CID 131967683) has the molecular formula C79H106N14O30S and a molecular weight of 1763.85 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid
• PubChem CID: 131967683
• Molecular Formula: C79H106N14O30S
• Molecular Weight: 1763.85 g/mol
• Exact Mass: 1762.69
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)CCC(CO)C(=O)N[C@@H](CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)OCc4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)cc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(N)=O
• InChI: InChI=1S/C79H106N14O30S/c1-34(2)23-48(86-38(7)96)75(116)89-45(19-21-56(100)101)73(114)93-64(35(3)4)76(117)90-49(25-58(104)105)74(115)87-41-17-14-39(15-18-41)31-121-78(118)92-47-26-59(122-36(5)65(47)106)123-53-28-79(119,27-43-61(53)69(110)63-62(67(43)108)66(107)42-11-9-13-52(120-8)60(42)68(63)109)54(98)33-124-32-50(70(80)111)91-71(112)40(30-94)16-20-51(97)46(24-57(102)103)88-55(99)29-84-72(113)44(85-37(6)95)12-10-22-83-77(81)82/h9,11,13-15,17-18,34-36,40,44-50,53,59,64-65,94,106,108,110,119H,10,12,16,19-33H2,1-8H3,(H2,80,111)(H,84,113)(H,85,95)(H,86,96)(H,87,115)(H,88,99)(H,89,116)(H,90,117)(H,91,112)(H,92,118)(H,93,114)(H,100,101)(H,102,103)(H,104,105)(H4,81,82,83)/t36-,40?,44-,45-,46-,47-,48-,49-,50-,53-,59-,64-,65+,79-/m0/s1
• InChIKey: YSNJOKQWHZGRIB-CMCNUMGASA-N
• XLogP: -2.58
• TPSA: 714.24 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.85
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid (CID 131967683) is (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid is [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)CCC(CO)C(=O)N[C@@H](CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)OCc4ccc(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)cc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(N)=O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid?

The InChIKey is YSNJOKQWHZGRIB-CMCNUMGASA-N. The full InChI is InChI=1S/C79H106N14O30S/c1-34(2)23-48(86-38(7)96)75(116)89-45(19-21-56(100)101)73(114)93-64(35(3)4)76(117)90-49(25-58(104)105)74(115)87-41-17-14-39(15-18-41)31-121-78(118)92-47-26-59(122-36(5)65(47)106)123-53-28-79(119,27-43-61(53)69(110)63-62(67(43)108)66(107)42-11-9-13-52(120-8)60(42)68(63)109)54(98)33-124-32-50(70(80)111)91-71(112)40(30-94)16-20-51(97)46(24-57(102)103)88-55(99)29-84-72(113)44(85-37(6)95)12-10-22-83-77(81)82/h9,11,13-15,17-18,34-36,40,44-50,53,59,64-65,94,106,108,110,119H,10,12,16,19-33H2,1-8H3,(H2,80,111)(H,84,113)(H,85,95)(H,86,96)(H,87,115)(H,88,99)(H,89,116)(H,90,117)(H,91,112)(H,92,118)(H,93,114)(H,100,101)(H,102,103)(H,104,105)(H4,81,82,83)/t36-,40?,44-,45-,46-,47-,48-,49-,50-,53-,59-,64-,65+,79-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid?

(3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid has a molecular weight of 1763.85 g/mol, XLogP of -2.58, 47 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid is sourced from PubChem (CID 131967683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).