methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C69H104N8O13 — CID 158098928

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 158098928) has the molecular formula C69H104N8O13 and a molecular weight of 1253.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 158098928
• Molecular Formula: C69H104N8O13
• Molecular Weight: 1253.63 g/mol
• Exact Mass: 1252.77
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)c1)C(C)C
• InChI: InChI=1S/C69H104N8O13/c1-15-45(8)63(58(87-12)39-59(80)77-33-21-27-55(77)64(88-13)46(9)65(82)74-54(68(85)89-14)35-47-22-17-16-18-23-47)76(11)67(84)52(42(2)3)38-57(79)62(44(6)7)75(10)40-51-25-19-24-50(34-51)37-60(81)90-41-49-30-28-48(29-31-49)36-56(78)53(26-20-32-72-69(71)86)73-66(83)61(70)43(4)5/h16-19,22-25,28-31,34,42-46,52-55,58,61-64H,15,20-21,26-27,32-33,35-41,70H2,1-14H3,(H,73,83)(H,74,82)(H3,71,72,86)/t45-,46+,52-,53-,54-,55-,58+,61-,62-,63-,64+/m0/s1
• InChIKey: LQFQPUQQVGPDHW-PNJIIOACSA-N
• XLogP: 6.51
• TPSA: 288.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 158098928) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc2)c1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LQFQPUQQVGPDHW-PNJIIOACSA-N. The full InChI is InChI=1S/C69H104N8O13/c1-15-45(8)63(58(87-12)39-59(80)77-33-21-27-55(77)64(88-13)46(9)65(82)74-54(68(85)89-14)35-47-22-17-16-18-23-47)76(11)67(84)52(42(2)3)38-57(79)62(44(6)7)75(10)40-51-25-19-24-50(34-51)37-60(81)90-41-49-30-28-48(29-31-49)36-56(78)53(26-20-32-72-69(71)86)73-66(83)61(70)43(4)5/h16-19,22-25,28-31,34,42-46,52-55,58,61-64H,15,20-21,26-27,32-33,35-41,70H2,1-14H3,(H,73,83)(H,74,82)(H3,71,72,86)/t45-,46+,52-,53-,54-,55-,58+,61-,62-,63-,64+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1253.63 g/mol, XLogP of 6.51, 38 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[3-[2-[[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]methyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158098928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).