(2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C65H99N11O13S — CID 89428320

About (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 89428320) has the molecular formula C65H99N11O13S and a molecular weight of 1274.64 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 89428320
• Molecular Formula: C65H99N11O13S
• Molecular Weight: 1274.64 g/mol
• Exact Mass: 1273.71
• IUPAC Name: (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• 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](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(C)C
• InChI: InChI=1S/C65H99N11O13S/c1-12-41(6)58(50(88-10)34-54(79)75-32-21-27-49(75)59(89-11)42(7)60(81)69-48(61(82)68-36-43-23-15-13-16-24-43)33-44-37-67-47-26-19-18-25-45(44)47)74(9)57(40(4)5)63(84)70-62(83)56(39(2)3)73(8)30-22-29-53(78)72-71-52(77)28-17-14-20-31-76-55(80)35-51(64(76)85)90-38-46(66)65(86)87/h13,15-16,18-19,23-26,37,39-42,46,48-51,56-59,67H,12,14,17,20-22,27-36,38,66H2,1-11H3,(H,68,82)(H,69,81)(H,71,77)(H,72,78)(H,86,87)(H,70,83,84)/t41-,42+,46-,48-,49-,50+,51?,56-,57-,58-,59+/m0/s1
• InChIKey: HNIZVRPGMKLNNM-JVXLVGRVSA-N
• XLogP: 4.29
• TPSA: 324.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 89428320) is (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid 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](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCC(=O)NNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(C)C.

What is the InChIKey of (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is HNIZVRPGMKLNNM-JVXLVGRVSA-N. The full InChI is InChI=1S/C65H99N11O13S/c1-12-41(6)58(50(88-10)34-54(79)75-32-21-27-49(75)59(89-11)42(7)60(81)69-48(61(82)68-36-43-23-15-13-16-24-43)33-44-37-67-47-26-19-18-25-45(44)47)74(9)57(40(4)5)63(84)70-62(83)56(39(2)3)73(8)30-22-29-53(78)72-71-52(77)28-17-14-20-31-76-55(80)35-51(64(76)85)90-38-46(66)65(86)87/h13,15-16,18-19,23-26,37,39-42,46,48-51,56-59,67H,12,14,17,20-22,27-36,38,66H2,1-11H3,(H,68,82)(H,69,81)(H,71,77)(H,72,78)(H,86,87)(H,70,83,84)/t41-,42+,46-,48-,49-,50+,51?,56-,57-,58-,59+/m0/s1.

What are the key properties of (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 1274.64 g/mol, XLogP of 4.29, 37 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[6-[2-[4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoyl]hydrazinyl]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 89428320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).