[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

C28H40N6O4S — CID 68806937

IUPAC[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cncs2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C28H40N6O4S/c1-18(2)25(32-26(35)19(3)29-4)27(36)34-13-12-33(15-21-14-30-17-39-21)16-24(34)38-28(37)31-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,14,17-19,23-25,29H,7,9,11-13,15-16H2,1-4H3,(H,31,37)(H,32,35)/t19-,23?,24-,25-/m0/s1
InChIKeyUCQYBYXDNQDEJH-YTYDMQFLSA-N
MW556.73 g/mol
LogP2.67
Rot. Bonds9

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 68806937) has the molecular formula C28H40N6O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
PubChem CID68806937
Molecular FormulaC28H40N6O4S
Molecular Weight556.73 g/mol
Exact Mass556.28
IUPAC Name[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cncs2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
InChIInChI=1S/C28H40N6O4S/c1-18(2)25(32-26(35)19(3)29-4)27(36)34-13-12-33(15-21-14-30-17-39-21)16-24(34)38-28(37)31-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,14,17-19,23-25,29H,7,9,11-13,15-16H2,1-4H3,(H,31,37)(H,32,35)/t19-,23?,24-,25-/m0/s1
InChIKeyUCQYBYXDNQDEJH-YTYDMQFLSA-N
XLogP2.67
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 68806937) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.
What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2cncs2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The InChIKey is UCQYBYXDNQDEJH-YTYDMQFLSA-N. The full InChI is InChI=1S/C28H40N6O4S/c1-18(2)25(32-26(35)19(3)29-4)27(36)34-13-12-33(15-21-14-30-17-39-21)16-24(34)38-28(37)31-23-11-7-9-20-8-5-6-10-22(20)23/h5-6,8,10,14,17-19,23-25,29H,7,9,11-13,15-16H2,1-4H3,(H,31,37)(H,32,35)/t19-,23?,24-,25-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 556.73 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(1,3-thiazol-5-ylmethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 68806937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).