(2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C67H87Cl2N11O18S2 — CID 122574232

About (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122574232) has the molecular formula C67H87Cl2N11O18S2 and a molecular weight of 1469.53 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 122574232
• Molecular Formula: C67H87Cl2N11O18S2
• Molecular Weight: 1469.53 g/mol
• Exact Mass: 1467.50
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccsc24)C(CCl)[C@H](C)N3C(=O)CCCC(=O)N2c3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4sccc4c3C(CCl)[C@@H]2C)cc1)C(C)C
• InChI: InChI=1S/C67H87Cl2N11O18S2/c1-33(2)53(76-61(88)43(73-36(5)81)12-8-9-22-70)62(89)75-44(13-11-23-72-65(71)92)60(87)74-38-18-16-37(17-19-38)32-95-66(93)77(6)24-25-78(7)67(94)97-48-29-46-52(40-21-27-100-59(40)48)42(31-69)35(4)80(46)50(83)15-10-14-49(82)79-34(3)41(30-68)51-39-20-26-99-58(39)47(28-45(51)79)96-64-56(86)54(84)55(85)57(98-64)63(90)91/h16-21,26-29,33-35,41-44,53-57,64,84-86H,8-15,22-25,30-32,70H2,1-7H3,(H,73,81)(H,74,87)(H,75,89)(H,76,88)(H,90,91)(H3,71,72,92)/t34-,35-,41?,42?,43-,44-,53-,54-,55-,56+,57-,64+/m0/s1
• InChIKey: KNAISOYQZJJPFO-UQXNWINWSA-N
• XLogP: 5.72
• TPSA: 413.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122574232) is (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccsc24)C(CCl)[C@H](C)N3C(=O)CCCC(=O)N2c3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c4sccc4c3C(CCl)[C@@H]2C)cc1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KNAISOYQZJJPFO-UQXNWINWSA-N. The full InChI is InChI=1S/C67H87Cl2N11O18S2/c1-33(2)53(76-61(88)43(73-36(5)81)12-8-9-22-70)62(89)75-44(13-11-23-72-65(71)92)60(87)74-38-18-16-37(17-19-38)32-95-66(93)77(6)24-25-78(7)67(94)97-48-29-46-52(40-21-27-100-59(40)48)42(31-69)35(4)80(46)50(83)15-10-14-49(82)79-34(3)41(30-68)51-39-20-26-99-58(39)47(28-45(51)79)96-64-56(86)54(84)55(85)57(98-64)63(90)91/h16-21,26-29,33-35,41-44,53-57,64,84-86H,8-15,22-25,30-32,70H2,1-7H3,(H,73,81)(H,74,87)(H,75,89)(H,76,88)(H,90,91)(H3,71,72,92)/t34-,35-,41?,42?,43-,44-,53-,54-,55-,56+,57-,64+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1469.53 g/mol, XLogP of 5.72, 31 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[[(7S)-6-[5-[(7S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-8-(chloromethyl)-7-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122574232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).