[4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C75H110N10O18S4 — CID 163475079

About [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 163475079) has the molecular formula C75H110N10O18S4 and a molecular weight of 1568.02 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 163475079
• Molecular Formula: C75H110N10O18S4
• Molecular Weight: 1568.02 g/mol
• Exact Mass: 1566.69
• IUPAC Name: [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COC(CN2C(=O)C3SCSC3C2=O)CN2C(=O)C3SCSC3C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C75H110N10O18S4/c1-15-43(8)60(55(100-13)33-57(89)83-30-20-24-52(83)62(101-14)44(9)67(91)78-45(10)61(90)47-21-17-16-18-22-47)81(11)69(93)51(40(2)3)32-54(87)59(42(6)7)82(12)75(99)103-36-46-25-27-49(28-26-46)79-68(92)48(23-19-29-77-74(76)98)31-53(86)58(41(4)5)80-56(88)37-102-50(34-84-70(94)63-64(71(84)95)105-38-104-63)35-85-72(96)65-66(73(85)97)107-39-106-65/h16-18,21-22,25-28,40-45,48,50-52,55,58-66,90H,15,19-20,23-24,29-39H2,1-14H3,(H,78,91)(H,79,92)(H,80,88)(H3,76,77,98)/t43-,44+,45+,48+,50?,51-,52-,55+,58-,59-,60-,61+,62+,63?,64?,65?,66?/m0/s1
• InChIKey: KJFLKUUYWWMIKL-UUBNKJKPSA-N
• XLogP: 6.24
• TPSA: 369.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.02
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 163475079) is [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)COC(CN2C(=O)C3SCSC3C2=O)CN2C(=O)C3SCSC3C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is KJFLKUUYWWMIKL-UUBNKJKPSA-N. The full InChI is InChI=1S/C75H110N10O18S4/c1-15-43(8)60(55(100-13)33-57(89)83-30-20-24-52(83)62(101-14)44(9)67(91)78-45(10)61(90)47-21-17-16-18-22-47)81(11)69(93)51(40(2)3)32-54(87)59(42(6)7)82(12)75(99)103-36-46-25-27-49(28-26-46)79-68(92)48(23-19-29-77-74(76)98)31-53(86)58(41(4)5)80-56(88)37-102-50(34-84-70(94)63-64(71(84)95)105-38-104-63)35-85-72(96)65-66(73(85)97)107-39-106-65/h16-18,21-22,25-28,40-45,48,50-52,55,58-66,90H,15,19-20,23-24,29-39H2,1-14H3,(H,78,91)(H,79,92)(H,80,88)(H3,76,77,98)/t43-,44+,45+,48+,50?,51-,52-,55+,58-,59-,60-,61+,62+,63?,64?,65?,66?/m0/s1.

What are the key properties of [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1568.02 g/mol, XLogP of 6.24, 41 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[[2-[1,3-bis(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)propan-2-yloxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 163475079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).