(3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol

C145H194Cl2N16O27 — CID 167681237

About (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol

(3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol (PubChem CID 167681237) has the molecular formula C145H194Cl2N16O27 and a molecular weight of 2664.14 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol
• PubChem CID: 167681237
• Molecular Formula: C145H194Cl2N16O27
• Molecular Weight: 2664.14 g/mol
• Exact Mass: 2661.37
• IUPAC Name: (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol
• SMILES: CC[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.CC[C@H](NC)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CN(CCN(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CO.ClCCl
• InChI: InChI=1S/C50H59N5O10.C50H61N5O8.C29H39N3O5.C14H29N3O3.CH2Cl2.CH4O/c1-50(2,3)65-49(62)54(5)28-27-53(4)46(59)43(29-44(56)57)55(6)45(58)42(52-48(61)64-31-41-38-23-13-9-19-34(38)35-20-10-14-24-39(35)41)25-15-16-26-51-47(60)63-30-40-36-21-11-7-17-32(36)33-18-8-12-22-37(33)40;1-8-44(46(57)53(5)29-30-54(6)49(60)63-50(2,3)4)55(7)45(56)43(52-48(59)62-32-42-39-25-15-11-21-35(39)36-22-12-16-26-40(36)42)27-17-18-28-51-47(58)61-31-41-37-23-13-9-19-33(37)34-20-10-14-24-38(34)41;1-8-25(26(33)30(5)17-18-31(6)27(34)37-29(2,3)4)32(7)28(35)36-19-24-22-15-11-9-13-20(22)21-14-10-12-16-23(21)24;1-8-11(15-5)12(18)16(6)9-10-17(7)13(19)20-14(2,3)4;2-1-3;1-2/h7-14,17-24,40-43H,15-16,25-31H2,1-6H3,(H,51,60)(H,52,61)(H,56,57);9-16,19-26,41-44H,8,17-18,27-32H2,1-7H3,(H,51,58)(H,52,59);9-16,24-25H,8,17-19H2,1-7H3;11,15H,8-10H2,1-7H3;1H2;2H,1H3/t42-,43-;43-,44-;25-;11-;;/m0000../s1
• InChIKey: VOORGQFZXUYILA-JYRIZUGMSA-N
• XLogP: 22.71
• TPSA: 492.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 49
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2664.14
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol?

The IUPAC name of (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol (CID 167681237) is (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol.

What is the SMILES notation for (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol?

The canonical SMILES for (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol is CC[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC[C@@H](C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.CC[C@H](NC)C(=O)N(C)CCN(C)C(=O)OC(C)(C)C.CN(CCN(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.CO.ClCCl.

What is the InChIKey of (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol?

The InChIKey is VOORGQFZXUYILA-JYRIZUGMSA-N. The full InChI is InChI=1S/C50H59N5O10.C50H61N5O8.C29H39N3O5.C14H29N3O3.CH2Cl2.CH4O/c1-50(2,3)65-49(62)54(5)28-27-53(4)46(59)43(29-44(56)57)55(6)45(58)42(52-48(61)64-31-41-38-23-13-9-19-34(38)35-20-10-14-24-39(35)41)25-15-16-26-51-47(60)63-30-40-36-21-11-7-17-32(36)33-18-8-12-22-37(33)40;1-8-44(46(57)53(5)29-30-54(6)49(60)63-50(2,3)4)55(7)45(56)43(52-48(59)62-32-42-39-25-15-11-21-35(39)36-22-12-16-26-40(36)42)27-17-18-28-51-47(58)61-31-41-37-23-13-9-19-33(37)34-20-10-14-24-38(34)41;1-8-25(26(33)30(5)17-18-31(6)27(34)37-29(2,3)4)32(7)28(35)36-19-24-22-15-11-9-13-20(22)21-14-10-12-16-23(21)24;1-8-11(15-5)12(18)16(6)9-10-17(7)13(19)20-14(2,3)4;2-1-3;1-2/h7-14,17-24,40-43H,15-16,25-31H2,1-6H3,(H,51,60)(H,52,61)(H,56,57);9-16,19-26,41-44H,8,17-18,27-32H2,1-7H3,(H,51,58)(H,52,59);9-16,24-25H,8,17-19H2,1-7H3;11,15H,8-10H2,1-7H3;1H2;2H,1H3/t42-,43-;43-,44-;25-;11-;;/m0000../s1.

What are the key properties of (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol?

(3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol has a molecular weight of 2664.14 g/mol, XLogP of 22.71, 49 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]-4-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-4-oxobutanoic acid;tert-butyl N-[2-[[(2S)-2-[[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-methylamino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-[2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]-methylamino]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]ethyl]carbamate;dichloromethane;methanol is sourced from PubChem (CID 167681237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).