[4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C52H98N15O23P3S — CID 177119409

About [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 177119409) has the molecular formula C52H98N15O23P3S and a molecular weight of 1426.43 g/mol. Its IUPAC name is [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 177119409
• Molecular Formula: C52H98N15O23P3S
• Molecular Weight: 1426.43 g/mol
• Exact Mass: 1425.59
• IUPAC Name: [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1=O)C(=O)NCCCNCCP(=O)(O)O
• InChI: InChI=1S/C52H98N15O23P3S/c1-7-32(4)43(49(77)59-18-10-15-56-20-26-91(80,81)82)66-45(73)33(5)62-41(70)29-61-47(75)36(11-8-16-60-51(54)55)64-48(76)37(27-31(2)3)65-44(72)34(6)63-46(74)35(53)30-94-38-28-42(71)67(50(38)78)21-12-39(68)58-19-23-90-25-24-89-22-13-40(69)57-17-9-14-52(79,92(83,84)85)93(86,87)88/h31-38,43,56,79H,7-30,53H2,1-6H3,(H,57,69)(H,58,68)(H,59,77)(H,61,75)(H,62,70)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H4,54,55,60)(H2,80,81,82)(H2,83,84,85)(H2,86,87,88)/t32-,33-,34-,35-,36-,37-,38?,43-/m0/s1
• InChIKey: ISJWWWGZXJTIOR-YESRYUQOSA-N
• XLogP: -6.00
• TPSA: 613.01 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.43
LogP ≤ 5	-6.00
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 177119409) is [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1=O)C(=O)NCCCNCCP(=O)(O)O.

What is the InChIKey of [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The InChIKey is ISJWWWGZXJTIOR-YESRYUQOSA-N. The full InChI is InChI=1S/C52H98N15O23P3S/c1-7-32(4)43(49(77)59-18-10-15-56-20-26-91(80,81)82)66-45(73)33(5)62-41(70)29-61-47(75)36(11-8-16-60-51(54)55)64-48(76)37(27-31(2)3)65-44(72)34(6)63-46(74)35(53)30-94-38-28-42(71)67(50(38)78)21-12-39(68)58-19-23-90-25-24-89-22-13-40(69)57-17-9-14-52(79,92(83,84)85)93(86,87)88/h31-38,43,56,79H,7-30,53H2,1-6H3,(H,57,69)(H,58,68)(H,59,77)(H,61,75)(H,62,70)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H4,54,55,60)(H2,80,81,82)(H2,83,84,85)(H2,86,87,88)/t32-,33-,34-,35-,36-,37-,38?,43-/m0/s1.

What are the key properties of [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

[4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 1426.43 g/mol, XLogP of -6.00, 49 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[2-[3-[3-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-[3-(2-phosphonoethylamino)propylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 177119409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).